2-[4-[[2-butyl-5-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid

C32H36N4O3 — CID 11756569

IUPAC2-[4-[[2-butyl-5-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(NC(=O)NC3CCCCC3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H36N4O3/c1-2-3-13-30-35-28-20-25(34-32(39)33-24-9-5-4-6-10-24)18-19-29(28)36(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31(37)38/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,37,38)(H2,33,34,39)
InChIKeyRRCSMDMRTYTELL-UHFFFAOYSA-N
MW524.67 g/mol
LogP7.25
Rot. Bonds9

About 2-[4-[[2-butyl-5-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-5-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 11756569) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID11756569
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name2-[4-[[2-butyl-5-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(NC(=O)NC3CCCCC3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H36N4O3/c1-2-3-13-30-35-28-20-25(34-32(39)33-24-9-5-4-6-10-24)18-19-29(28)36(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31(37)38/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,37,38)(H2,33,34,39)
InChIKeyRRCSMDMRTYTELL-UHFFFAOYSA-N
XLogP7.25
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 11756569) is 2-[4-[[2-butyl-5-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2cc(NC(=O)NC3CCCCC3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is RRCSMDMRTYTELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-2-3-13-30-35-28-20-25(34-32(39)33-24-9-5-4-6-10-24)18-19-29(28)36(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31(37)38/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,37,38)(H2,33,34,39).
What are the key properties of 2-[4-[[2-butyl-5-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-5-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 524.67 g/mol, XLogP of 7.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-5-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 11756569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).