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

C15H21N3O3 — CID 61223094

IUPAC5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
SMILESCc1ccc(NC(=O)NC2CCCN(C)C2)c(C(=O)O)c1
InChIInChI=1S/C15H21N3O3/c1-10-5-6-13(12(8-10)14(19)20)17-15(21)16-11-4-3-7-18(2)9-11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyROZNHAOBFZEYRX-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.91
Rot. Bonds3

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

5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid (PubChem CID 61223094) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
PubChem CID61223094
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
SMILESCc1ccc(NC(=O)NC2CCCN(C)C2)c(C(=O)O)c1
InChIInChI=1S/C15H21N3O3/c1-10-5-6-13(12(8-10)14(19)20)17-15(21)16-11-4-3-7-18(2)9-11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyROZNHAOBFZEYRX-UHFFFAOYSA-N
XLogP1.91
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
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

5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 61465498
2-methyl-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 62948908
5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 61465254
3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223435
2-(cyclopent-3-en-1-ylcarbamoylamino)-5-methylbenzoic acid
CID 113475836
2-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223257
4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223434
2-(cyclobutylcarbamoylamino)-5-hydroxybenzoic acid
CID 62416782
1-(3-aminophenyl)-3-(1-methylpiperidin-3-yl)urea
CID 61222902
[(3R)-1-methylpiperidin-3-yl]carbamic acid
CID 175691082
[(3S)-1-methylpiperidin-3-yl]carbamic acid
CID 172824480
1-cyclohexyl-3-(2-fluoro-4-methylphenyl)urea
CID 47103760

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid (CID 61223094) is 5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid is Cc1ccc(NC(=O)NC2CCCN(C)C2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid?
The InChIKey is ROZNHAOBFZEYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10-5-6-13(12(8-10)14(19)20)17-15(21)16-11-4-3-7-18(2)9-11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,19,20)(H2,16,17,21).
What are the key properties of 5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid?
5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.91, 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-methylpiperidin-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 61223094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).