3-(2-methylbenzimidazol-1-yl)azepan-2-one

C14H17N3O — CID 113221527

IUPAC3-(2-methylbenzimidazol-1-yl)azepan-2-one
SMILESCc1nc2ccccc2n1C1CCCCNC1=O
InChIInChI=1S/C14H17N3O/c1-10-16-11-6-2-3-7-12(11)17(10)13-8-4-5-9-15-14(13)18/h2-3,6-7,13H,4-5,8-9H2,1H3,(H,15,18)
InChIKeyVCXJXTRBIUPNAU-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.19
Rot. Bonds1

About 3-(2-methylbenzimidazol-1-yl)azepan-2-one

3-(2-methylbenzimidazol-1-yl)azepan-2-one (PubChem CID 113221527) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(2-methylbenzimidazol-1-yl)azepan-2-one.

Molecular Properties

Compound Name3-(2-methylbenzimidazol-1-yl)azepan-2-one
PubChem CID113221527
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-(2-methylbenzimidazol-1-yl)azepan-2-one
SMILESCc1nc2ccccc2n1C1CCCCNC1=O
InChIInChI=1S/C14H17N3O/c1-10-16-11-6-2-3-7-12(11)17(10)13-8-4-5-9-15-14(13)18/h2-3,6-7,13H,4-5,8-9H2,1H3,(H,15,18)
InChIKeyVCXJXTRBIUPNAU-UHFFFAOYSA-N
XLogP2.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(2-oxopiperidin-3-yl)benzimidazole-5-carboxylic acid
CID 62092150
4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione
CID 175638269
(3R)-1-(dimethylamino)-3-(2-methylbenzimidazol-1-yl)pyrrolidine-2,5-dione
CID 789736
(3S)-1-(dimethylamino)-3-(2-methylbenzimidazol-1-yl)pyrrolidine-2,5-dione
CID 789733
2-methyl-1-[(3S)-pyrrolidin-3-yl]benzimidazole;hydrochloride
CID 162422976
1-[(1R,2R)-2-fluorocyclopentyl]-2-methylbenzimidazole
CID 126847861
3-(2-aminoimidazo[4,5-b]pyridin-3-yl)piperidin-2-one
CID 79289184
3-(2-methylbenzimidazol-1-yl)thietane 1,1-dioxide
CID 139266953
molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione
CID 153385124
3-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]piperidin-2-one
CID 62093797
3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one
CID 66081655
3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one
CID 62093617

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbenzimidazol-1-yl)azepan-2-one?
The IUPAC name of 3-(2-methylbenzimidazol-1-yl)azepan-2-one (CID 113221527) is 3-(2-methylbenzimidazol-1-yl)azepan-2-one.
What is the SMILES notation for 3-(2-methylbenzimidazol-1-yl)azepan-2-one?
The canonical SMILES for 3-(2-methylbenzimidazol-1-yl)azepan-2-one is Cc1nc2ccccc2n1C1CCCCNC1=O.
What is the InChIKey of 3-(2-methylbenzimidazol-1-yl)azepan-2-one?
The InChIKey is VCXJXTRBIUPNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-16-11-6-2-3-7-12(11)17(10)13-8-4-5-9-15-14(13)18/h2-3,6-7,13H,4-5,8-9H2,1H3,(H,15,18).
What are the key properties of 3-(2-methylbenzimidazol-1-yl)azepan-2-one?
3-(2-methylbenzimidazol-1-yl)azepan-2-one has a molecular weight of 243.31 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbenzimidazol-1-yl)azepan-2-one is sourced from PubChem (CID 113221527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).