2-[4-[[2-butyl-6-(pentylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid

C30H35N3O2 — CID 10027681

IUPAC2-[4-[[2-butyl-6-(pentylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCCNc1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIInChI=1S/C30H35N3O2/c1-3-5-9-19-31-24-17-18-27-28(20-24)33(29(32-27)12-6-4-2)21-22-13-15-23(16-14-22)25-10-7-8-11-26(25)30(34)35/h7-8,10-11,13-18,20,31H,3-6,9,12,19,21H2,1-2H3,(H,34,35)
InChIKeyXYNNWCDDBWKRIQ-UHFFFAOYSA-N
MW469.63 g/mol
LogP7.39
Rot. Bonds12

About 2-[4-[[2-butyl-6-(pentylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-6-(pentylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 10027681) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[4-[[2-butyl-6-(pentylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-6-(pentylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID10027681
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name2-[4-[[2-butyl-6-(pentylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCCNc1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIInChI=1S/C30H35N3O2/c1-3-5-9-19-31-24-17-18-27-28(20-24)33(29(32-27)12-6-4-2)21-22-13-15-23(16-14-22)25-10-7-8-11-26(25)30(34)35/h7-8,10-11,13-18,20,31H,3-6,9,12,19,21H2,1-2H3,(H,34,35)
InChIKeyXYNNWCDDBWKRIQ-UHFFFAOYSA-N
XLogP7.39
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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US11028054, Example 46
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-6-(pentylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-6-(pentylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 10027681) is 2-[4-[[2-butyl-6-(pentylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-6-(pentylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-6-(pentylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCCNc1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1.
What is the InChIKey of 2-[4-[[2-butyl-6-(pentylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is XYNNWCDDBWKRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-3-5-9-19-31-24-17-18-27-28(20-24)33(29(32-27)12-6-4-2)21-22-13-15-23(16-14-22)25-10-7-8-11-26(25)30(34)35/h7-8,10-11,13-18,20,31H,3-6,9,12,19,21H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-[[2-butyl-6-(pentylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-6-(pentylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 469.63 g/mol, XLogP of 7.39, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-6-(pentylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 10027681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).