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

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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).