2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid

C15H15N3O3 — CID 62948416

IUPAC2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
SMILESCc1c(NC(=O)NCc2cccnc2)cccc1C(=O)O
InChIInChI=1S/C15H15N3O3/c1-10-12(14(19)20)5-2-6-13(10)18-15(21)17-9-11-4-3-7-16-8-11/h2-8H,9H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyXQRUNTAIQQOAPM-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.41
Rot. Bonds4

About 2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid

2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid (PubChem CID 62948416) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
PubChem CID62948416
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
SMILESCc1c(NC(=O)NCc2cccnc2)cccc1C(=O)O
InChIInChI=1S/C15H15N3O3/c1-10-12(14(19)20)5-2-6-13(10)18-15(21)17-9-11-4-3-7-16-8-11/h2-8H,9H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyXQRUNTAIQQOAPM-UHFFFAOYSA-N
XLogP2.41
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(pyridin-3-ylmethylcarbamoylamino)phenyl]acetic acid
CID 62534222
ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595830
1-(2-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 4118863
1-(2-aminophenyl)-3-(pyridin-3-ylmethyl)urea
CID 67416886
1-(3-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47032706
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride
CID 17059960
2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzoic acid
CID 62949243
4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
CID 107813940
1-(2-methoxy-5-methylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 3797502
3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid
CID 115408111
2-(pyridin-3-ylmethylcarbamoyl)pyridine-3-carboxylic acid
CID 19154891

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid (CID 62948416) is 2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid is Cc1c(NC(=O)NCc2cccnc2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is XQRUNTAIQQOAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10-12(14(19)20)5-2-6-13(10)18-15(21)17-9-11-4-3-7-16-8-11/h2-8H,9H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid?
2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 62948416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).