2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide

C21H25N3O2 — CID 75467745

IUPAC2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide
SMILESCC1CN(Cc2ccccc2)CCCN1C(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C21H25N3O2/c1-17-15-23(16-18-9-4-2-5-10-18)13-8-14-24(17)21(26)20(25)22-19-11-6-3-7-12-19/h2-7,9-12,17H,8,13-16H2,1H3,(H,22,25)
InChIKeyLCVUAZNVXQTKNE-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.75
Rot. Bonds3

About 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide

2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide (PubChem CID 75467745) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide.

Molecular Properties

Compound Name2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide
PubChem CID75467745
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide
SMILESCC1CN(Cc2ccccc2)CCCN1C(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C21H25N3O2/c1-17-15-23(16-18-9-4-2-5-10-18)13-8-14-24(17)21(26)20(25)22-19-11-6-3-7-12-19/h2-7,9-12,17H,8,13-16H2,1H3,(H,22,25)
InChIKeyLCVUAZNVXQTKNE-UHFFFAOYSA-N
XLogP2.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide
CID 136527442
4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide
CID 127350004
(2S)-4-benzyl-N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-1,4-diazepane-1-carboxamide
CID 95775566
4-benzyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-1,4-diazepane-1-carboxamide
CID 136527494
4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile
CID 126826712
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid
CID 119137919
[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95635280
4-benzyl-2-methyl-N-(5-propan-2-yl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide
CID 136528969
(2S)-4-benzyl-2-methyl-N-[4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]piperazine-1-carboxamide
CID 95788889
[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 100647026
3-[(2R)-4-benzyl-2-methyl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 95635367
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide?
The IUPAC name of 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide (CID 75467745) is 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide.
What is the SMILES notation for 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide?
The canonical SMILES for 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide is CC1CN(Cc2ccccc2)CCCN1C(=O)C(=O)Nc1ccccc1.
What is the InChIKey of 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide?
The InChIKey is LCVUAZNVXQTKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-17-15-23(16-18-9-4-2-5-10-18)13-8-14-24(17)21(26)20(25)22-19-11-6-3-7-12-19/h2-7,9-12,17H,8,13-16H2,1H3,(H,22,25).
What are the key properties of 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide?
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide has a molecular weight of 351.45 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide is sourced from PubChem (CID 75467745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).