2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C37H40N4O2 — CID 23515594

IUPAC2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(CN(Cc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c2cccnc2)cc1
InChIInChI=1S/C37H40N4O2/c1-37(2,3)30-18-13-27(14-19-30)25-40(32-10-7-21-38-23-32)24-26-11-15-28(16-12-26)35-39-33-22-29(36(42)43)17-20-34(33)41(35)31-8-5-4-6-9-31/h7,10-23,31H,4-6,8-9,24-25H2,1-3H3,(H,42,43)
InChIKeyFXCLWPHUOGBSNQ-UHFFFAOYSA-N
MW572.75 g/mol
LogP8.81
Rot. Bonds8

About 2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 23515594) has the molecular formula C37H40N4O2 and a molecular weight of 572.75 g/mol. Its IUPAC name is 2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID23515594
Molecular FormulaC37H40N4O2
Molecular Weight572.75 g/mol
Exact Mass572.32
IUPAC Name2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(CN(Cc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c2cccnc2)cc1
InChIInChI=1S/C37H40N4O2/c1-37(2,3)30-18-13-27(14-19-30)25-40(32-10-7-21-38-23-32)24-26-11-15-28(16-12-26)35-39-33-22-29(36(42)43)17-20-34(33)41(35)31-8-5-4-6-9-31/h7,10-23,31H,4-6,8-9,24-25H2,1-3H3,(H,42,43)
InChIKeyFXCLWPHUOGBSNQ-UHFFFAOYSA-N
XLogP8.81
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515906
2-[3-[[N-[(4-tert-butylphenyl)methyl]-3-chloroanilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515872
1-cyclohexyl-2-[4-(2-pyridin-3-ylethylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 23515556
2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23516010
2-(4-chlorophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516040
1-cyclohexyl-2-[4-(isoquinolin-5-ylcarbamoyl)phenyl]benzimidazole-5-carboxylic acid
CID 23515620
1-cyclohexyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)benzimidazole-5-carboxylic acid
CID 68925913
1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol
CID 142198274
1-cyclopentyl-2-[4-[(4-methylphenyl)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515819
1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979
6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid
CID 140534262
1-cyclopentyl-2-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid
CID 23515705

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 23515594) is 2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC(C)(C)c1ccc(CN(Cc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c2cccnc2)cc1.
What is the InChIKey of 2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is FXCLWPHUOGBSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O2/c1-37(2,3)30-18-13-27(14-19-30)25-40(32-10-7-21-38-23-32)24-26-11-15-28(16-12-26)35-39-33-22-29(36(42)43)17-20-34(33)41(35)31-8-5-4-6-9-31/h7,10-23,31H,4-6,8-9,24-25H2,1-3H3,(H,42,43).
What are the key properties of 2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 572.75 g/mol, XLogP of 8.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-tert-butylphenyl)methyl-pyridin-3-ylamino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).