1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid

C17H22N2O2 — CID 43470977

IUPAC1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCn1c(CC2(C(=O)O)CCCCCC2)nc2ccccc21
InChIInChI=1S/C17H22N2O2/c1-19-14-9-5-4-8-13(14)18-15(19)12-17(16(20)21)10-6-2-3-7-11-17/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,20,21)
InChIKeyPTDPAWIKBYJHQD-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.54
Rot. Bonds3

About 1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid

1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 43470977) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid
PubChem CID43470977
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCn1c(CC2(C(=O)O)CCCCCC2)nc2ccccc21
InChIInChI=1S/C17H22N2O2/c1-19-14-9-5-4-8-13(14)18-15(19)12-17(16(20)21)10-6-2-3-7-11-17/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,20,21)
InChIKeyPTDPAWIKBYJHQD-UHFFFAOYSA-N
XLogP3.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid 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

1-[(6-fluoro-1-methylbenzimidazol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 62377222
1-[(1,5-dimethylbenzimidazol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 60783556
1-[(1,7-dimethylbenzimidazol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 81455939
2-[1-[(1-methylbenzimidazol-2-yl)methyl]cyclopentyl]acetic acid
CID 61070767
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]cyclohexan-1-ol
CID 79753321
3-[(1-methylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-ol
CID 79753747
1-[1-hydroxy-2-(1-methylbenzimidazol-2-yl)ethyl]cycloheptan-1-ol
CID 103452132
4-(1-methylbenzimidazol-2-yl)butanoic acid;hydrochloride
CID 71828515
1-(methoxymethyl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclobutane-1-carboxamide
CID 118790225
4-[(1-methylbenzimidazol-2-yl)methyl]azepan-4-ol
CID 103982830
3-(1-methylbenzimidazol-2-yl)propanoate
CID 7036074
(2R)-2-methyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]oxolane-2-carboxamide
CID 124590456

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid (CID 43470977) is 1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid is Cn1c(CC2(C(=O)O)CCCCCC2)nc2ccccc21.
What is the InChIKey of 1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is PTDPAWIKBYJHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-19-14-9-5-4-8-13(14)18-15(19)12-17(16(20)21)10-6-2-3-7-11-17/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,20,21).
What are the key properties of 1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid?
1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 286.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylbenzimidazol-2-yl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43470977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).