5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid

C17H19N3O3 — CID 44631846

IUPAC5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(N(C)Cc2cccnc2)cc1C(=O)O
InChIInChI=1S/C17H19N3O3/c1-3-16(21)19-15-7-6-13(9-14(15)17(22)23)20(2)11-12-5-4-8-18-10-12/h4-10H,3,11H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyGXDVHWJUYDHZKB-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.76
Rot. Bonds6

About 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid

5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid (PubChem CID 44631846) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid
PubChem CID44631846
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(N(C)Cc2cccnc2)cc1C(=O)O
InChIInChI=1S/C17H19N3O3/c1-3-16(21)19-15-7-6-13(9-14(15)17(22)23)20(2)11-12-5-4-8-18-10-12/h4-10H,3,11H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyGXDVHWJUYDHZKB-UHFFFAOYSA-N
XLogP2.76
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid?
The IUPAC name of 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid (CID 44631846) is 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid.
What is the SMILES notation for 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid?
The canonical SMILES for 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid is CCC(=O)Nc1ccc(N(C)Cc2cccnc2)cc1C(=O)O.
What is the InChIKey of 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid?
The InChIKey is GXDVHWJUYDHZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-3-16(21)19-15-7-6-13(9-14(15)17(22)23)20(2)11-12-5-4-8-18-10-12/h4-10H,3,11H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid?
5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid has a molecular weight of 313.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid is sourced from PubChem (CID 44631846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).