5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid

C14H19N3O3 — CID 61465498

IUPAC5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESCc1ccc(NC(=O)NC2CCN(C)C2)c(C(=O)O)c1
InChIInChI=1S/C14H19N3O3/c1-9-3-4-12(11(7-9)13(18)19)16-14(20)15-10-5-6-17(2)8-10/h3-4,7,10H,5-6,8H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyNKAWVXWZRDCTNX-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.52
Rot. Bonds3

About 5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid

5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid (PubChem CID 61465498) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
PubChem CID61465498
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESCc1ccc(NC(=O)NC2CCN(C)C2)c(C(=O)O)c1
InChIInChI=1S/C14H19N3O3/c1-9-3-4-12(11(7-9)13(18)19)16-14(20)15-10-5-6-17(2)8-10/h3-4,7,10H,5-6,8H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyNKAWVXWZRDCTNX-UHFFFAOYSA-N
XLogP1.52
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223094
5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 61465254
2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid
CID 113475836
3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 63189763
4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 107814051
2-methyl-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 62948908
3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223435
4-methyl-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 62709432
1-(2-amino-4-methylphenyl)-3-cyclopropylurea
CID 62699288
1-(1-benzylpyrrolidin-3-yl)-3-(2,4-dimethylphenyl)urea
CID 23905235
2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-5-methylbenzoic acid
CID 114799067
methyl 5-methyl-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoate
CID 60921850

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid (CID 61465498) is 5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid is Cc1ccc(NC(=O)NC2CCN(C)C2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid?
The InChIKey is NKAWVXWZRDCTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9-3-4-12(11(7-9)13(18)19)16-14(20)15-10-5-6-17(2)8-10/h3-4,7,10H,5-6,8H2,1-2H3,(H,18,19)(H2,15,16,20).
What are the key properties of 5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid?
5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 61465498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).