Hexahydro-1-methyl-4-[1-(phenylmethyl)-4-piperidinyl]-1H-1,4-diazepine structure

3D Mol Similar

Hexahydro-1-methyl-4-[1-(phenylmethyl)-4-piperidinyl]-1H-1,4-diazepine

Iupac Name：2-(2-oxopyrrolidin-1-yl)acetamide

CAS No.：7491-74-9

Molecular Weight：142.158

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1. Names and Identifiers

1.1 Name: Hexahydro-1-methyl-4-[1-(phenylmethyl)-4-piperidinyl]-1H-1,4-diazepine
1.2 Synonyms: 1H-1,4-Diazepine, hexahydro-1-methyl-4-[1-(phenylmethyl)-4-piperidinyl]-

1.3 CAS No.: 7491-74-9

1.4 CID: 4843

1.5 Molecular Formula: C₂₂H₂₂O₂ (isomer)

1.6 Inchi: InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)

1.7 InChkey: GMZVRMREEHBGGF-UHFFFAOYSA-N

1.8 Canonical Smiles: C1CC(=O)N(C1)CC(=O)N

1.9 Isomers Smiles: C1CC(=O)N(C1)CC(=O)N

2. Properties

3.1 Melting point: 151-152 °C

3.1 Refractive index: 1.523

3.1 Precise Quality: 142.07400

3.1 PSA: 63.40000

3.1 logP: -0.26770

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: 26-37/39

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 2

4.1 RTECS: UX9660500

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：142.158g/mol
Molecular Formula：C_₂₂H_₂₂O_₂
Compound Is Canonicalized：True
XLogP3-AA：_1.3
Exact Mass：142.074227566
Monoisotopic Mass：142.074227566
Complexity：167
Rotatable Bond Count：2
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：63.4
Heavy Atom Count：10
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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