2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid

C36H44N4O3 — CID 54502111

IUPAC2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(N(CCCC3CCCCC3)C(=O)NC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C36H44N4O3/c1-3-4-16-34-38-32-22-21-29(39(36(43)37-2)23-10-13-26-11-6-5-7-12-26)24-33(32)40(34)25-27-17-19-28(20-18-27)30-14-8-9-15-31(30)35(41)42/h8-9,14-15,17-22,24,26H,3-7,10-13,16,23,25H2,1-2H3,(H,37,43)(H,41,42)
InChIKeyYDDLUEKOGLBQSB-UHFFFAOYSA-N
MW580.77 g/mol
LogP8.30
Rot. Bonds12

About 2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 54502111) has the molecular formula C36H44N4O3 and a molecular weight of 580.77 g/mol. Its IUPAC name is 2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID54502111
Molecular FormulaC36H44N4O3
Molecular Weight580.77 g/mol
Exact Mass580.34
IUPAC Name2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(N(CCCC3CCCCC3)C(=O)NC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C36H44N4O3/c1-3-4-16-34-38-32-22-21-29(39(36(43)37-2)23-10-13-26-11-6-5-7-12-26)24-33(32)40(34)25-27-17-19-28(20-18-27)30-14-8-9-15-31(30)35(41)42/h8-9,14-15,17-22,24,26H,3-7,10-13,16,23,25H2,1-2H3,(H,37,43)(H,41,42)
InChIKeyYDDLUEKOGLBQSB-UHFFFAOYSA-N
XLogP8.30
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[2-butyl-6-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104358
2-[4-[[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104377
tert-butyl 2-[4-[[2-butyl-6-[cyclohexylcarbamoyl(ethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749694
2-[4-[[6-(azocan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661952
2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661956
N-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide
CID 67733327
1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea
CID 57168305
2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104378
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67572242
tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572787
1-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-methyl-1-pentylurea
CID 15662000
2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661929

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 54502111) is 2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2ccc(N(CCCC3CCCCC3)C(=O)NC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is YDDLUEKOGLBQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O3/c1-3-4-16-34-38-32-22-21-29(39(36(43)37-2)23-10-13-26-11-6-5-7-12-26)24-33(32)40(34)25-27-17-19-28(20-18-27)30-14-8-9-15-31(30)35(41)42/h8-9,14-15,17-22,24,26H,3-7,10-13,16,23,25H2,1-2H3,(H,37,43)(H,41,42).
What are the key properties of 2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 580.77 g/mol, XLogP of 8.30, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 54502111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).