3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid

C15H21N3O3 — CID 106021097

IUPAC3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)NCC1CCCN1C
InChIInChI=1S/C15H21N3O3/c1-10-8-11(14(19)20)5-6-13(10)17-15(21)16-9-12-4-3-7-18(12)2/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyUGNULPWJFDCDLI-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.91
Rot. Bonds4

About 3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid

3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid (PubChem CID 106021097) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
PubChem CID106021097
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)NCC1CCCN1C
InChIInChI=1S/C15H21N3O3/c1-10-8-11(14(19)20)5-6-13(10)17-15(21)16-9-12-4-3-7-18(12)2/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyUGNULPWJFDCDLI-UHFFFAOYSA-N
XLogP1.91
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 94800617
3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
CID 62635338
4-amino-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 110473663
3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
CID 106021324
3-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106020866
3-methyl-4-[(1-methylpiperidin-2-yl)methylamino]benzamide
CID 62656714
3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 55181036
5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106020904
4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61209023
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
CID 94776898

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid (CID 106021097) is 3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)NCC1CCCN1C.
What is the InChIKey of 3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is UGNULPWJFDCDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10-8-11(14(19)20)5-6-13(10)17-15(21)16-9-12-4-3-7-18(12)2/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,19,20)(H2,16,17,21).
What are the key properties of 3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid?
3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106021097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).