1-(4-benzoyl-1,4-diazepan-1-yl)ethanone

C14H18N2O2 — CID 44603157

IUPAC1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C14H18N2O2/c1-12(17)15-8-5-9-16(11-10-15)14(18)13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3
InChIKeyQMHHUJIWBXISIB-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.38
Rot. Bonds1

About 1-(4-benzoyl-1,4-diazepan-1-yl)ethanone

1-(4-benzoyl-1,4-diazepan-1-yl)ethanone (PubChem CID 44603157) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(4-benzoyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
PubChem CID44603157
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C14H18N2O2/c1-12(17)15-8-5-9-16(11-10-15)14(18)13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3
InChIKeyQMHHUJIWBXISIB-UHFFFAOYSA-N
XLogP1.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-benzoyl-1,4-diazepan-1-yl)ethanone 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

1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 39980027
[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615147
1-[4-(3-phenylbenzoyl)piperazin-1-yl]ethanone
CID 110755413
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119291825
[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38460982
methyl formate;phenyl(pyrrolidin-1-yl)methanone
CID 145150279
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
(4-aminopiperazin-1-yl)-phenylmethanone
CID 12554633
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
(5-hydroxyazocan-1-yl)-phenylmethanone
CID 165346872
phenyl(piperidin-1-yl)methanone;sulfuryl dichloride
CID 174601511
4-benzoyl-N,N-dimethylpiperazine-1-carboxamide
CID 1121209

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 1-(4-benzoyl-1,4-diazepan-1-yl)ethanone (CID 44603157) is 1-(4-benzoyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 1-(4-benzoyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 1-(4-benzoyl-1,4-diazepan-1-yl)ethanone is CC(=O)N1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzoyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is QMHHUJIWBXISIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-12(17)15-8-5-9-16(11-10-15)14(18)13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3.
What are the key properties of 1-(4-benzoyl-1,4-diazepan-1-yl)ethanone?
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 246.31 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 44603157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).