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

C30H34N4O3 — CID 15069336

IUPAC2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCNC(=O)Nc1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H34N4O3/c1-3-5-11-28-33-26-19-23(32-30(37)31-18-6-4-2)16-17-27(26)34(28)20-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29(35)36/h7-10,12-17,19H,3-6,11,18,20H2,1-2H3,(H,35,36)(H2,31,32,37)
InChIKeyFCBLHBGXYMBEDE-UHFFFAOYSA-N
MW498.63 g/mol
LogP6.71
Rot. Bonds11

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

2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 15069336) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID15069336
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCNC(=O)Nc1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H34N4O3/c1-3-5-11-28-33-26-19-23(32-30(37)31-18-6-4-2)16-17-27(26)34(28)20-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29(35)36/h7-10,12-17,19H,3-6,11,18,20H2,1-2H3,(H,35,36)(H2,31,32,37)
InChIKeyFCBLHBGXYMBEDE-UHFFFAOYSA-N
XLogP6.71
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451
2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 44570214
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67572242
(2S,3R)-3-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54417684
2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102898
2-[4-[(5,7-diethyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102846
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15069285
2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104378
2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 21479243
2-[4-[(2-butyl-6-phenylmethoxybenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 57265953
2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661956

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 15069336) is 2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCNC(=O)Nc1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is FCBLHBGXYMBEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-3-5-11-28-33-26-19-23(32-30(37)31-18-6-4-2)16-17-27(26)34(28)20-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29(35)36/h7-10,12-17,19H,3-6,11,18,20H2,1-2H3,(H,35,36)(H2,31,32,37).
What are the key properties of 2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 498.63 g/mol, XLogP of 6.71, 11 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-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 15069336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).