1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone

C21H22N4O2 — CID 119063003

IUPAC1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2cccc(-c3nc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C21H22N4O2/c1-15(26)24-10-5-11-25(13-12-24)21(27)17-7-4-6-16(14-17)20-22-18-8-2-3-9-19(18)23-20/h2-4,6-9,14H,5,10-13H2,1H3,(H,22,23)
InChIKeyGDFFOGNJMUMZLE-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.92
Rot. Bonds2

About 1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone

1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 119063003) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone
PubChem CID119063003
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2cccc(-c3nc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C21H22N4O2/c1-15(26)24-10-5-11-25(13-12-24)21(27)17-7-4-6-16(14-17)20-22-18-8-2-3-9-19(18)23-20/h2-4,6-9,14H,5,10-13H2,1H3,(H,22,23)
InChIKeyGDFFOGNJMUMZLE-UHFFFAOYSA-N
XLogP2.92
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[2-(1H-benzimidazol-2-yl)pyridine-4-carbonyl]piperazin-1-yl]-[2-(1H-benzimidazol-2-yl)-4-pyridinyl]methanone
CID 138672421
[3-(1H-benzimidazol-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone
CID 141349864
1-[4-(3-phenylbenzoyl)piperazin-1-yl]ethanone
CID 110755413
3-(1H-benzimidazol-2-yl)-N,N-dimethylbenzamide
CID 168555256
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
[(2R)-2-(2-aminoethyl)morpholin-4-yl]-[3-(1H-benzimidazol-2-yl)phenyl]methanone
CID 126434480
phenyl-[3-[4-(2-phenyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840430
1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 122566998
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
2-[3-(4-acetyl-1,4-diazepane-1-carbonyl)phenyl]benzamide
CID 119069105
[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazin-1-yl]-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]methanone
CID 121299620
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone (CID 119063003) is 1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2cccc(-c3nc4ccccc4[nH]3)c2)CC1.
What is the InChIKey of 1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is GDFFOGNJMUMZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15(26)24-10-5-11-25(13-12-24)21(27)17-7-4-6-16(14-17)20-22-18-8-2-3-9-19(18)23-20/h2-4,6-9,14H,5,10-13H2,1H3,(H,22,23).
What are the key properties of 1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 362.43 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 119063003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).