3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid

C14H17N3O3 — CID 115931541

IUPAC3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCN1CCCC(n2c(=O)[nH]c3cccc(C(=O)O)c32)C1
InChIInChI=1S/C14H17N3O3/c1-16-7-3-4-9(8-16)17-12-10(13(18)19)5-2-6-11(12)15-14(17)20/h2,5-6,9H,3-4,7-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyZHUUJGJDGMXCLX-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.29
Rot. Bonds2

About 3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid

3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid (PubChem CID 115931541) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
PubChem CID115931541
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCN1CCCC(n2c(=O)[nH]c3cccc(C(=O)O)c32)C1
InChIInChI=1S/C14H17N3O3/c1-16-7-3-4-9(8-16)17-12-10(13(18)19)5-2-6-11(12)15-14(17)20/h2,5-6,9H,3-4,7-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyZHUUJGJDGMXCLX-UHFFFAOYSA-N
XLogP1.29
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid (CID 115931541) is 3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid is CN1CCCC(n2c(=O)[nH]c3cccc(C(=O)O)c32)C1.
What is the InChIKey of 3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The InChIKey is ZHUUJGJDGMXCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-16-7-3-4-9(8-16)17-12-10(13(18)19)5-2-6-11(12)15-14(17)20/h2,5-6,9H,3-4,7-8H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115931541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).