2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone

C16H21N3O — CID 126432563

IUPAC2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone
SMILESC[C@H]1CCCN(C(=O)Cc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C16H21N3O/c1-12-5-4-9-19(10-8-12)16(20)11-15-17-13-6-2-3-7-14(13)18-15/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeySAFZOZYVBZSKAM-LBPRGKRZSA-N
MW271.36 g/mol
LogP2.75
Rot. Bonds2

About 2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone

2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone (PubChem CID 126432563) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone
PubChem CID126432563
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone
SMILESC[C@H]1CCCN(C(=O)Cc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C16H21N3O/c1-12-5-4-9-19(10-8-12)16(20)11-15-17-13-6-2-3-7-14(13)18-15/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeySAFZOZYVBZSKAM-LBPRGKRZSA-N
XLogP2.75
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone
CID 126439280
2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 121499720
4-(1H-benzimidazol-2-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 46435051
1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 77085622
2-(1H-indol-3-yl)-1-(4-methylazepan-1-yl)ethanone
CID 62047169
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1H-quinoxalin-2-one
CID 23474428
2-(1H-benzimidazol-2-yl)-1-[4-(2-cyclobutylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone
CID 42276477
4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67434741
N'-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110919750
2-[[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]methyl]-1H-benzimidazole
CID 46980652
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95872428

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone (CID 126432563) is 2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone is C[C@H]1CCCN(C(=O)Cc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone?
The InChIKey is SAFZOZYVBZSKAM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12-5-4-9-19(10-8-12)16(20)11-15-17-13-6-2-3-7-14(13)18-15/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of 2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone?
2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone has a molecular weight of 271.36 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone is sourced from PubChem (CID 126432563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).