3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid

C26H25N3O4 — CID 23365898

IUPAC3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid
SMILESCCC(C(=O)Nc1ccc2ncn(Cc3ccc(C(=O)O)cc3OC)c2c1)c1ccccc1
InChIInChI=1S/C26H25N3O4/c1-3-21(17-7-5-4-6-8-17)25(30)28-20-11-12-22-23(14-20)29(16-27-22)15-19-10-9-18(26(31)32)13-24(19)33-2/h4-14,16,21H,3,15H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyJKABJCUWEYPISR-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.92
Rot. Bonds8

About 3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid

3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid (PubChem CID 23365898) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid
PubChem CID23365898
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid
SMILESCCC(C(=O)Nc1ccc2ncn(Cc3ccc(C(=O)O)cc3OC)c2c1)c1ccccc1
InChIInChI=1S/C26H25N3O4/c1-3-21(17-7-5-4-6-8-17)25(30)28-20-11-12-22-23(14-20)29(16-27-22)15-19-10-9-18(26(31)32)13-24(19)33-2/h4-14,16,21H,3,15H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyJKABJCUWEYPISR-UHFFFAOYSA-N
XLogP4.92
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid (CID 23365898) is 3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid is CCC(C(=O)Nc1ccc2ncn(Cc3ccc(C(=O)O)cc3OC)c2c1)c1ccccc1.
What is the InChIKey of 3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is JKABJCUWEYPISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-3-21(17-7-5-4-6-8-17)25(30)28-20-11-12-22-23(14-20)29(16-27-22)15-19-10-9-18(26(31)32)13-24(19)33-2/h4-14,16,21H,3,15H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid?
3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 443.50 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 23365898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).