5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid

C29H31N3O3 — CID 67864890

IUPAC5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
SMILESCCCCc1nc2ccc(NC(=O)CCC)cc2n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C29H31N3O3/c1-3-5-12-27-31-25-16-14-22(30-28(33)9-4-2)18-26(25)32(27)19-20-13-15-23(24(17-20)29(34)35)21-10-7-6-8-11-21/h6-8,10-11,13-18H,3-5,9,12,19H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyJIRFHPFWKCCZDC-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.53
Rot. Bonds10

About 5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid

5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid (PubChem CID 67864890) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid.

Molecular Properties

Compound Name5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
PubChem CID67864890
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
SMILESCCCCc1nc2ccc(NC(=O)CCC)cc2n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C29H31N3O3/c1-3-5-12-27-31-25-16-14-22(30-28(33)9-4-2)18-26(25)32(27)19-20-13-15-23(24(17-20)29(34)35)21-10-7-6-8-11-21/h6-8,10-11,13-18H,3-5,9,12,19H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyJIRFHPFWKCCZDC-UHFFFAOYSA-N
XLogP6.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
tert-butyl 2-[4-[[2-butyl-6-[[2-(dimethylamino)acetyl]amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572512
2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 21479243
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
2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15069336
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67572242
1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea
CID 141066782
2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396
2-[4-[(2-butyl-6-phenylmethoxybenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 57265953
2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573448

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid?
The IUPAC name of 5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid (CID 67864890) is 5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid.
What is the SMILES notation for 5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid?
The canonical SMILES for 5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid is CCCCc1nc2ccc(NC(=O)CCC)cc2n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid?
The InChIKey is JIRFHPFWKCCZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-3-5-12-27-31-25-16-14-22(30-28(33)9-4-2)18-26(25)32(27)19-20-13-15-23(24(17-20)29(34)35)21-10-7-6-8-11-21/h6-8,10-11,13-18H,3-5,9,12,19H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid?
5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid has a molecular weight of 469.59 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid is sourced from PubChem (CID 67864890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).