1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid

C14H17N3O2 — CID 84637794

IUPAC1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCn1c(CC2CCNC2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H17N3O2/c1-17-12-3-2-10(14(18)19)7-11(12)16-13(17)6-9-4-5-15-8-9/h2-3,7,9,15H,4-6,8H2,1H3,(H,18,19)
InChIKeyCJRNDEVBJMTFQR-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.42
Rot. Bonds3

About 1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid

1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 84637794) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID84637794
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCn1c(CC2CCNC2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H17N3O2/c1-17-12-3-2-10(14(18)19)7-11(12)16-13(17)6-9-4-5-15-8-9/h2-3,7,9,15H,4-6,8H2,1H3,(H,18,19)
InChIKeyCJRNDEVBJMTFQR-UHFFFAOYSA-N
XLogP1.42
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazol-5-ol
CID 83858071
3-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazol-5-ol
CID 83858069
2-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylbenzimidazole-5-carboxylic acid
CID 63892629
6-chloro-1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole
CID 84633641
2-(hydroxymethyl)-1-methylbenzimidazole-5-carboxylic acid;hydrochloride
CID 126810084
1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole
CID 81456225
3-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carbonitrile
CID 84629732
4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide
CID 139646973
3-methyl-2-(piperidin-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 84641963
1-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967724
1-methyl-2-(piperidin-4-ylmethyl)benzimidazole;hydrochloride
CID 171779762
3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid
CID 84800004

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid (CID 84637794) is 1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid is Cn1c(CC2CCNC2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is CJRNDEVBJMTFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17-12-3-2-10(14(18)19)7-11(12)16-13(17)6-9-4-5-15-8-9/h2-3,7,9,15H,4-6,8H2,1H3,(H,18,19).
What are the key properties of 1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid?
1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 84637794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).