4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid

C24H28N4O3 — CID 67300414

IUPAC4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1nc2cc(C(=O)N3CCNCC3)ccc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H28N4O3/c1-2-3-4-22-26-20-15-19(23(29)27-13-11-25-12-14-27)9-10-21(20)28(22)16-17-5-7-18(8-6-17)24(30)31/h5-10,15,25H,2-4,11-14,16H2,1H3,(H,30,31)
InChIKeyNFVHMABGGGIRQZ-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.17
Rot. Bonds7

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

4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid (PubChem CID 67300414) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
PubChem CID67300414
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1nc2cc(C(=O)N3CCNCC3)ccc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H28N4O3/c1-2-3-4-22-26-20-15-19(23(29)27-13-11-25-12-14-27)9-10-21(20)28(22)16-17-5-7-18(8-6-17)24(30)31/h5-10,15,25H,2-4,11-14,16H2,1H3,(H,30,31)
InChIKeyNFVHMABGGGIRQZ-UHFFFAOYSA-N
XLogP3.17
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
4-[(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)methyl]benzoic acid
CID 82070616
4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid
CID 19349828
4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
CID 15546114
1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 24717827
2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid
CID 100586866
[2-(piperazin-1-ylmethyl)-1-propan-2-ylbenzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 53214129
methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate
CID 15546115
(7-butylnaphthalen-1-yl)-piperazin-1-ylmethanone
CID 70289039
[3-[(2-chlorophenyl)methyl]-2-propylbenzimidazol-5-yl]-piperidin-1-ylmethanone
CID 18315440
(2,3-dimethylquinoxalin-6-yl)-piperazin-1-ylmethanone
CID 39283599

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid (CID 67300414) is 4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid is CCCCc1nc2cc(C(=O)N3CCNCC3)ccc2n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is NFVHMABGGGIRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-2-3-4-22-26-20-15-19(23(29)27-13-11-25-12-14-27)9-10-21(20)28(22)16-17-5-7-18(8-6-17)24(30)31/h5-10,15,25H,2-4,11-14,16H2,1H3,(H,30,31).
What are the key properties of 4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 420.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 67300414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).