1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid

C13H15N3O3 — CID 114162760

IUPAC1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid
SMILESNC(=O)CCCCn1cnc2c(C(=O)O)cccc21
InChIInChI=1S/C13H15N3O3/c14-11(17)6-1-2-7-16-8-15-12-9(13(18)19)4-3-5-10(12)16/h3-5,8H,1-2,6-7H2,(H2,14,17)(H,18,19)
InChIKeyCEQCPPVKFFXZGO-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.39
Rot. Bonds6

About 1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid

1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid (PubChem CID 114162760) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid
PubChem CID114162760
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid
SMILESNC(=O)CCCCn1cnc2c(C(=O)O)cccc21
InChIInChI=1S/C13H15N3O3/c14-11(17)6-1-2-7-16-8-15-12-9(13(18)19)4-3-5-10(12)16/h3-5,8H,1-2,6-7H2,(H2,14,17)(H,18,19)
InChIKeyCEQCPPVKFFXZGO-UHFFFAOYSA-N
XLogP1.39
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.39
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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Related Compounds

1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid
CID 115543983
1-[(2-hydroxycyclopentyl)methyl]benzimidazole-4-carboxylic acid
CID 115543820
1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid
CID 115543824
1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543615
1-[2-[2-methoxyethyl(methyl)amino]ethyl]benzimidazole-4-carboxylic acid
CID 115543563
3-(3-amino-3-oxopropyl)benzimidazole-4-carboxylic acid
CID 112577165
1-[(1-methylcyclobutyl)methyl]benzimidazole-4-carboxylic acid
CID 114109191
1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 114137775
1-(5-hydroxy-2,2-dimethylpentyl)benzimidazole-4-carboxylic acid
CID 106149250
1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid
CID 115543177
1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543397
1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid
CID 115543574

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid (CID 114162760) is 1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid is NC(=O)CCCCn1cnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid?
The InChIKey is CEQCPPVKFFXZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-11(17)6-1-2-7-16-8-15-12-9(13(18)19)4-3-5-10(12)16/h3-5,8H,1-2,6-7H2,(H2,14,17)(H,18,19).
What are the key properties of 1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid?
1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 114162760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).