3,6-dimethyl-2-[(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid

C15H20N2O3 — CID 103428990

IUPAC3,6-dimethyl-2-[(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid
SMILESCc1ccc(C)c(C(=O)NC2CCN(C)C2)c1C(=O)O
InChIInChI=1S/C15H20N2O3/c1-9-4-5-10(2)13(15(19)20)12(9)14(18)16-11-6-7-17(3)8-11/h4-5,11H,6-8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyWAWLIMYTTXMUQK-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.44
Rot. Bonds3

About 3,6-dimethyl-2-[(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid

3,6-dimethyl-2-[(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid (PubChem CID 103428990) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3,6-dimethyl-2-[(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-[(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid
PubChem CID103428990
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3,6-dimethyl-2-[(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid
SMILESCc1ccc(C)c(C(=O)NC2CCN(C)C2)c1C(=O)O
InChIInChI=1S/C15H20N2O3/c1-9-4-5-10(2)13(15(19)20)12(9)14(18)16-11-6-7-17(3)8-11/h4-5,11H,6-8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyWAWLIMYTTXMUQK-UHFFFAOYSA-N
XLogP1.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 80710472
4-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 47368477
2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide
CID 54949912
3-chloro-2-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide
CID 96583038
3,5-difluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110473062
N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
CID 59568965
2-(methylamino)-N-(1-methylpyrrolidin-3-yl)benzamide
CID 54949890
5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 54949514
7-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-1H-indole-2-carboxamide
CID 44556339
5-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-4-carboxamide
CID 63997254
3-hydroxy-N-(1-methylpyrrolidin-3-yl)pyridine-2-carboxamide
CID 61465245
3-bromo-5-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 104852532

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid?
The IUPAC name of 3,6-dimethyl-2-[(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid (CID 103428990) is 3,6-dimethyl-2-[(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-[(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-[(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid is Cc1ccc(C)c(C(=O)NC2CCN(C)C2)c1C(=O)O.
What is the InChIKey of 3,6-dimethyl-2-[(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid?
The InChIKey is WAWLIMYTTXMUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-9-4-5-10(2)13(15(19)20)12(9)14(18)16-11-6-7-17(3)8-11/h4-5,11H,6-8H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 3,6-dimethyl-2-[(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid?
3,6-dimethyl-2-[(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 103428990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).