2-[4-[[6-(butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C29H31N3O3 — CID 73353934

IUPAC2-[4-[[6-(butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCC(=O)Nc1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIInChI=1S/C29H31N3O3/c1-4-8-26-31-28-19(3)16-22(30-27(33)9-5-2)17-25(28)32(26)18-20-12-14-21(15-13-20)23-10-6-7-11-24(23)29(34)35/h6-7,10-17H,4-5,8-9,18H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyDGXVMSJCVAIYLV-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.45
Rot. Bonds9

About 2-[4-[[6-(butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-(butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 73353934) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[4-[[6-(butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-(butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID73353934
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name2-[4-[[6-(butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCC(=O)Nc1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIInChI=1S/C29H31N3O3/c1-4-8-26-31-28-19(3)16-22(30-27(33)9-5-2)17-25(28)32(26)18-20-12-14-21(15-13-20)23-10-6-7-11-24(23)29(34)35/h6-7,10-17H,4-5,8-9,18H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyDGXVMSJCVAIYLV-UHFFFAOYSA-N
XLogP6.45
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-(butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 73353934) is 2-[4-[[6-(butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-(butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-(butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCC(=O)Nc1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1.
What is the InChIKey of 2-[4-[[6-(butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is DGXVMSJCVAIYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-4-8-26-31-28-19(3)16-22(30-27(33)9-5-2)17-25(28)32(26)18-20-12-14-21(15-13-20)23-10-6-7-11-24(23)29(34)35/h6-7,10-17H,4-5,8-9,18H2,1-3H3,(H,30,33)(H,34,35).
What are the key properties of 2-[4-[[6-(butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-(butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 469.59 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 73353934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).