2-[4-[(4-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

C25H25N3O2 — CID 11741660

IUPAC2-[4-[(4-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2c(N)cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H25N3O2/c1-2-3-11-23-27-24-21(26)9-6-10-22(24)28(23)16-17-12-14-18(15-13-17)19-7-4-5-8-20(19)25(29)30/h4-10,12-15H,2-3,11,16,26H2,1H3,(H,29,30)
InChIKeyZJCZHZPIGNTHHG-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.37
Rot. Bonds7

About 2-[4-[(4-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(4-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 11741660) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[4-[(4-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID11741660
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name2-[4-[(4-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2c(N)cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H25N3O2/c1-2-3-11-23-27-24-21(26)9-6-10-22(24)28(23)16-17-12-14-18(15-13-17)19-7-4-5-8-20(19)25(29)30/h4-10,12-15H,2-3,11,16,26H2,1H3,(H,29,30)
InChIKeyZJCZHZPIGNTHHG-UHFFFAOYSA-N
XLogP5.37
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(4-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (CID 11741660) is 2-[4-[(4-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(4-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1nc2c(N)cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(4-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is ZJCZHZPIGNTHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-2-3-11-23-27-24-21(26)9-6-10-22(24)28(23)16-17-12-14-18(15-13-17)19-7-4-5-8-20(19)25(29)30/h4-10,12-15H,2-3,11,16,26H2,1H3,(H,29,30).
What are the key properties of 2-[4-[(4-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(4-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 399.49 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 11741660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).