2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone

C17H24N4O — CID 126439280

IUPAC2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone
SMILESCN(C)[C@@H]1CCCN(C(=O)Cc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C17H24N4O/c1-20(2)13-6-5-10-21(11-9-13)17(22)12-16-18-14-7-3-4-8-15(14)19-16/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyYESMWFGCHODPNR-CYBMUJFWSA-N
MW300.41 g/mol
LogP2.05
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone

2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone (PubChem CID 126439280) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone
PubChem CID126439280
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone
SMILESCN(C)[C@@H]1CCCN(C(=O)Cc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C17H24N4O/c1-20(2)13-6-5-10-21(11-9-13)17(22)12-16-18-14-7-3-4-8-15(14)19-16/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyYESMWFGCHODPNR-CYBMUJFWSA-N
XLogP2.05
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-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

2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone
CID 126432563
2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 121499720
2-(1H-benzimidazol-2-yl)-1-[4-(2-cyclobutylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone
CID 42276477
1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 77085622
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 95724805
4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67434741
1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
CID 56907377
4-(1H-benzimidazol-2-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 46435051
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95872428
5-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 70787291
2-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylethanimine
CID 63641014

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone (CID 126439280) is 2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone is CN(C)[C@@H]1CCCN(C(=O)Cc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone?
The InChIKey is YESMWFGCHODPNR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N4O/c1-20(2)13-6-5-10-21(11-9-13)17(22)12-16-18-14-7-3-4-8-15(14)19-16/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,18,19)/t13-/m1/s1.
What are the key properties of 2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone?
2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone has a molecular weight of 300.41 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone is sourced from PubChem (CID 126439280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).