4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one

C14H18N2O2 — CID 62896266

IUPAC4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
SMILESCc1ccc(C(=O)N2CCCNC(=O)C2)cc1C
InChIInChI=1S/C14H18N2O2/c1-10-4-5-12(8-11(10)2)14(18)16-7-3-6-15-13(17)9-16/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,17)
InChIKeyAZVDJUXLRXXADW-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.27
Rot. Bonds1

About 4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one

4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one (PubChem CID 62896266) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
PubChem CID62896266
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
SMILESCc1ccc(C(=O)N2CCCNC(=O)C2)cc1C
InChIInChI=1S/C14H18N2O2/c1-10-4-5-12(8-11(10)2)14(18)16-7-3-6-15-13(17)9-16/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,17)
InChIKeyAZVDJUXLRXXADW-UHFFFAOYSA-N
XLogP1.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
CID 62896484
4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one
CID 62896067
4-(3-bromobenzoyl)-1,4-diazepan-2-one
CID 62896483
4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one
CID 65364125
4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-2-one
CID 65361106
4-(2,6-dimethylbenzoyl)-1,4-diazepan-2-one
CID 113258340
4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one
CID 113460792
4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one
CID 62898324
1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione
CID 31097688
[4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea
CID 62896644
4-[6-(dimethylamino)pyridine-3-carbonyl]-1,4-diazepan-2-one
CID 62896061
4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one
CID 65361612

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one (CID 62896266) is 4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one is Cc1ccc(C(=O)N2CCCNC(=O)C2)cc1C.
What is the InChIKey of 4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one?
The InChIKey is AZVDJUXLRXXADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10-4-5-12(8-11(10)2)14(18)16-7-3-6-15-13(17)9-16/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,17).
What are the key properties of 4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one?
4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one has a molecular weight of 246.31 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 62896266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).