1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone

C20H24N2O — CID 17167239

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone
SMILESCN1CCCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C20H24N2O/c1-21-12-5-13-22(15-14-21)20(23)16-17-8-10-19(11-9-17)18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3
InChIKeyTXNMONZDWWYAJU-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.06
Rot. Bonds3

About 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone

1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone (PubChem CID 17167239) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone
PubChem CID17167239
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone
SMILESCN1CCCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C20H24N2O/c1-21-12-5-13-22(15-14-21)20(23)16-17-8-10-19(11-9-17)18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3
InChIKeyTXNMONZDWWYAJU-UHFFFAOYSA-N
XLogP3.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)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-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
4-[2-(4-phenylphenyl)acetyl]-N-propylpiperazine-1-carboxamide
CID 110812994
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
CID 78875687
1-(4-methyl-1,4-diazepan-1-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone
CID 78859314
1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 95724805
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 43009927
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone
CID 9207576
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 77085636
1-(4-methyl-1,4-diazepan-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 78839371

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone (CID 17167239) is 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone is CN1CCCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone?
The InChIKey is TXNMONZDWWYAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-21-12-5-13-22(15-14-21)20(23)16-17-8-10-19(11-9-17)18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone?
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone has a molecular weight of 308.43 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone is sourced from PubChem (CID 17167239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).