azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone

C21H23N3O — CID 40723608

IUPACazepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCCCCC3)ccc2n1-c1ccccc1
InChIInChI=1S/C21H23N3O/c1-16-22-19-15-17(21(25)23-13-7-2-3-8-14-23)11-12-20(19)24(16)18-9-5-4-6-10-18/h4-6,9-12,15H,2-3,7-8,13-14H2,1H3
InChIKeyUFLWOCPYNSUAIL-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.35
Rot. Bonds2

About azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone

azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone (PubChem CID 40723608) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
PubChem CID40723608
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Nameazepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCCCCC3)ccc2n1-c1ccccc1
InChIInChI=1S/C21H23N3O/c1-16-22-19-15-17(21(25)23-13-7-2-3-8-14-23)11-12-20(19)24(16)18-9-5-4-6-10-18/h4-6,9-12,15H,2-3,7-8,13-14H2,1H3
InChIKeyUFLWOCPYNSUAIL-UHFFFAOYSA-N
XLogP4.35
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)piperazin-1-yl]ethanone
CID 34838428
[4-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 46651328
(2-ethylpiperidin-1-yl)-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 112760191
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 25467592
(2-methyl-1-phenylbenzimidazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 17398284
1-(2-methyl-1-phenylbenzimidazol-5-yl)ethanone
CID 3494565
2-(4-fluorophenyl)-1-[4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)piperazin-1-yl]ethanone
CID 55656773
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone;dihydrochloride
CID 120656617
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 119637364
4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)morpholine-2-carboxamide
CID 49418952
2-[(2R)-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)morpholin-2-yl]acetic acid
CID 97324649
2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]quinazolin-4-one
CID 17471641

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone?
The IUPAC name of azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone (CID 40723608) is azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone.
What is the SMILES notation for azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone?
The canonical SMILES for azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone is Cc1nc2cc(C(=O)N3CCCCCC3)ccc2n1-c1ccccc1.
What is the InChIKey of azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone?
The InChIKey is UFLWOCPYNSUAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-16-22-19-15-17(21(25)23-13-7-2-3-8-14-23)11-12-20(19)24(16)18-9-5-4-6-10-18/h4-6,9-12,15H,2-3,7-8,13-14H2,1H3.
What are the key properties of azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone?
azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone has a molecular weight of 333.44 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(2-methyl-1-phenylbenzimidazol-5-yl)methanone is sourced from PubChem (CID 40723608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).