3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid

C15H16N4O2 — CID 115933215

IUPAC3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(CCCCn3ccnc3)c12
InChIInChI=1S/C15H16N4O2/c20-15(21)12-4-3-5-13-14(12)19(11-17-13)8-2-1-7-18-9-6-16-10-18/h3-6,9-11H,1-2,7-8H2,(H,20,21)
InChIKeyNMHQDGNKZMLBSH-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.41
Rot. Bonds6

About 3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid

3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid (PubChem CID 115933215) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid
PubChem CID115933215
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(CCCCn3ccnc3)c12
InChIInChI=1S/C15H16N4O2/c20-15(21)12-4-3-5-13-14(12)19(11-17-13)8-2-1-7-18-9-6-16-10-18/h3-6,9-11H,1-2,7-8H2,(H,20,21)
InChIKeyNMHQDGNKZMLBSH-UHFFFAOYSA-N
XLogP2.41
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid
CID 114008925
3-propylbenzimidazole-4-carboxylic acid
CID 82647147
3-(2-pyridin-3-ylethyl)benzimidazole-4-carboxylic acid
CID 115932984
3-(3-amino-3-oxopropyl)benzimidazole-4-carboxylic acid
CID 112577165
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid
CID 112577230
3-benzylbenzimidazole-4-carboxylic acid
CID 83413316
3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 112577417
2-(3-imidazol-1-ylpropylcarbamoyl)pyridine-3-carboxylic acid
CID 19155028
3-[2-(methylsulfamoyl)ethyl]benzimidazole-4-carboxylic acid
CID 106339628
2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid
CID 115545705
3-[(4-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115932612

Frequently Asked Questions

What is the IUPAC name of 3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid (CID 115933215) is 3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid is O=C(O)c1cccc2ncn(CCCCn3ccnc3)c12.
What is the InChIKey of 3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid?
The InChIKey is NMHQDGNKZMLBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c20-15(21)12-4-3-5-13-14(12)19(11-17-13)8-2-1-7-18-9-6-16-10-18/h3-6,9-11H,1-2,7-8H2,(H,20,21).
What are the key properties of 3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid?
3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid has a molecular weight of 284.32 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).