2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride

C22H25ClN2O3 — CID 67638650

IUPAC2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride
SMILESCOc1ccc(C(=O)O)c2nc(C(c3ccccc3)C3CCCCC3)[nH]c12.Cl
InChIInChI=1S/C22H24N2O3.ClH/c1-27-17-13-12-16(22(25)26)19-20(17)24-21(23-19)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15;/h2,4-5,8-9,12-13,15,18H,3,6-7,10-11H2,1H3,(H,23,24)(H,25,26);1H
InChIKeyBXVNODFKRFKCPV-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.40
Rot. Bonds5

About 2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride

2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride (PubChem CID 67638650) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride
PubChem CID67638650
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride
SMILESCOc1ccc(C(=O)O)c2nc(C(c3ccccc3)C3CCCCC3)[nH]c12.Cl
InChIInChI=1S/C22H24N2O3.ClH/c1-27-17-13-12-16(22(25)26)19-20(17)24-21(23-19)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15;/h2,4-5,8-9,12-13,15,18H,3,6-7,10-11H2,1H3,(H,23,24)(H,25,26);1H
InChIKeyBXVNODFKRFKCPV-UHFFFAOYSA-N
XLogP5.40
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-methoxy-2-(1-phenylethyl)-1H-benzimidazole-4-carboxylic acid
CID 22663413
7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazole-4-carboxylic acid
CID 22663191
tert-butyl 3-[[2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate
CID 54165226
methyl 2-(1,2-diphenylethyl)-7-methoxy-1H-benzimidazole-4-carboxylate
CID 22663242
2-[cyclohexyl(phenyl)methyl]-1H-benzimidazole
CID 11426309
2-(2H-benzotriazol-4-ylmethyl)-7-methoxy-1H-benzimidazole-4-carboxylic acid
CID 67073794
methyl 3-cyano-2-[2-[cyclohexyl(phenyl)methyl]-4-methoxybenzimidazol-1-yl]propanoate
CID 54459122
(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethoxyphenyl]-2-cyclohexylacetic acid
CID 162745436
2-cyclopentyl-7-methoxy-1-methylbenzimidazole-4-carboxylic acid;hydrochloride
CID 67628460
1-[cyclohexyl-(2-methoxyphenyl)methyl]-2-methoxybenzene
CID 70442414
N-(3,5-dichloro-4-pyridinyl)-7-methoxy-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 22663199
2-cyclohexyl-2-hydroxy-1-(2-methoxyphenyl)ethanone
CID 103457383

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride (CID 67638650) is 2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride is COc1ccc(C(=O)O)c2nc(C(c3ccccc3)C3CCCCC3)[nH]c12.Cl.
What is the InChIKey of 2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride?
The InChIKey is BXVNODFKRFKCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3.ClH/c1-27-17-13-12-16(22(25)26)19-20(17)24-21(23-19)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15;/h2,4-5,8-9,12-13,15,18H,3,6-7,10-11H2,1H3,(H,23,24)(H,25,26);1H.
What are the key properties of 2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride?
2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride has a molecular weight of 400.91 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 67638650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).