N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide

C13H17N3O2 — CID 62896707

IUPACN-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCCNC(=O)C2)c1
InChIInChI=1S/C13H17N3O2/c1-10-4-2-5-11(8-10)15-13(18)16-7-3-6-14-12(17)9-16/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,17)(H,15,18)
InChIKeySMOHJALFLNFSFW-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.35
Rot. Bonds1

About N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide

N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide (PubChem CID 62896707) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide
PubChem CID62896707
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCCNC(=O)C2)c1
InChIInChI=1S/C13H17N3O2/c1-10-4-2-5-11(8-10)15-13(18)16-7-3-6-14-12(17)9-16/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,17)(H,15,18)
InChIKeySMOHJALFLNFSFW-UHFFFAOYSA-N
XLogP1.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363999
2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 107796336
4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one
CID 62897383
4-cyclopropylidene-N-(3-methylphenyl)piperidine-1-carboxamide
CID 121187164
(3S,4R)-3,4-dihydroxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 79411041
N-(4-methyl-2-pyridinyl)-3-oxopiperazine-1-carboxamide
CID 75454935
2-fluoro-6-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363746
N-(3-methylphenyl)-2-oxopyrrolidine-1-carboxamide
CID 71380614
4-(2,6-dimethylbenzoyl)-1,4-diazepan-2-one
CID 113258340
3-hydroxy-3-methyl-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 103727847
2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 115296650
(1S,6R)-6-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazepane-4-carboxamide
CID 100714587

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide (CID 62896707) is N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide is Cc1cccc(NC(=O)N2CCCNC(=O)C2)c1.
What is the InChIKey of N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is SMOHJALFLNFSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10-4-2-5-11(8-10)15-13(18)16-7-3-6-14-12(17)9-16/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,17)(H,15,18).
What are the key properties of N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide?
N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 62896707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).