1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid

C13H16N4O2 — CID 83019459

IUPAC1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid
SMILESCN1CCN(n2cnc3c(C(=O)O)cccc32)CC1
InChIInChI=1S/C13H16N4O2/c1-15-5-7-16(8-6-15)17-9-14-12-10(13(18)19)3-2-4-11(12)17/h2-4,9H,5-8H2,1H3,(H,18,19)
InChIKeyNFMVQPBYPAFQFS-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.62
Rot. Bonds2

About 1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid

1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid (PubChem CID 83019459) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid
PubChem CID83019459
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid
SMILESCN1CCN(n2cnc3c(C(=O)O)cccc32)CC1
InChIInChI=1S/C13H16N4O2/c1-15-5-7-16(8-6-15)17-9-14-12-10(13(18)19)3-2-4-11(12)17/h2-4,9H,5-8H2,1H3,(H,18,19)
InChIKeyNFMVQPBYPAFQFS-UHFFFAOYSA-N
XLogP0.62
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid?
The IUPAC name of 1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid (CID 83019459) is 1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid is CN1CCN(n2cnc3c(C(=O)O)cccc32)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid?
The InChIKey is NFMVQPBYPAFQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-15-5-7-16(8-6-15)17-9-14-12-10(13(18)19)3-2-4-11(12)17/h2-4,9H,5-8H2,1H3,(H,18,19).
What are the key properties of 1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid?
1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid has a molecular weight of 260.30 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 83019459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).