1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid

C16H21N3O2 — CID 115543162

IUPAC1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid
SMILESCCN1CCC(Cn2c(C)nc3c(C(=O)O)cccc32)C1
InChIInChI=1S/C16H21N3O2/c1-3-18-8-7-12(9-18)10-19-11(2)17-15-13(16(20)21)5-4-6-14(15)19/h4-6,12H,3,7-10H2,1-2H3,(H,20,21)
InChIKeyWROWADNWNMQJSV-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.38
Rot. Bonds4

About 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid

1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid (PubChem CID 115543162) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid
PubChem CID115543162
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid
SMILESCCN1CCC(Cn2c(C)nc3c(C(=O)O)cccc32)C1
InChIInChI=1S/C16H21N3O2/c1-3-18-8-7-12(9-18)10-19-11(2)17-15-13(16(20)21)5-4-6-14(15)19/h4-6,12H,3,7-10H2,1-2H3,(H,20,21)
InChIKeyWROWADNWNMQJSV-UHFFFAOYSA-N
XLogP2.38
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid (CID 115543162) is 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid is CCN1CCC(Cn2c(C)nc3c(C(=O)O)cccc32)C1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid?
The InChIKey is WROWADNWNMQJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-18-8-7-12(9-18)10-19-11(2)17-15-13(16(20)21)5-4-6-14(15)19/h4-6,12H,3,7-10H2,1-2H3,(H,20,21).
What are the key properties of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid?
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).