2,3-dimethoxy-6-[[(3-methyl-2-pyridinyl)amino]methyl]benzoic acid

C16H18N2O4 — CID 19590371

IUPAC2,3-dimethoxy-6-[[(3-methyl-2-pyridinyl)amino]methyl]benzoic acid
SMILESCOc1ccc(CNc2ncccc2C)c(C(=O)O)c1OC
InChIInChI=1S/C16H18N2O4/c1-10-5-4-8-17-15(10)18-9-11-6-7-12(21-2)14(22-3)13(11)16(19)20/h4-8H,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyJVJFJRDUOGNXKI-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.72
Rot. Bonds6

About 2,3-dimethoxy-6-[[(3-methyl-2-pyridinyl)amino]methyl]benzoic acid

2,3-dimethoxy-6-[[(3-methyl-2-pyridinyl)amino]methyl]benzoic acid (PubChem CID 19590371) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[[(3-methyl-2-pyridinyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2,3-dimethoxy-6-[[(3-methyl-2-pyridinyl)amino]methyl]benzoic acid
PubChem CID19590371
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2,3-dimethoxy-6-[[(3-methyl-2-pyridinyl)amino]methyl]benzoic acid
SMILESCOc1ccc(CNc2ncccc2C)c(C(=O)O)c1OC
InChIInChI=1S/C16H18N2O4/c1-10-5-4-8-17-15(10)18-9-11-6-7-12(21-2)14(22-3)13(11)16(19)20/h4-8H,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyJVJFJRDUOGNXKI-UHFFFAOYSA-N
XLogP2.72
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[[(3-methyl-2-pyridinyl)amino]methyl]benzoic acid?
The IUPAC name of 2,3-dimethoxy-6-[[(3-methyl-2-pyridinyl)amino]methyl]benzoic acid (CID 19590371) is 2,3-dimethoxy-6-[[(3-methyl-2-pyridinyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2,3-dimethoxy-6-[[(3-methyl-2-pyridinyl)amino]methyl]benzoic acid?
The canonical SMILES for 2,3-dimethoxy-6-[[(3-methyl-2-pyridinyl)amino]methyl]benzoic acid is COc1ccc(CNc2ncccc2C)c(C(=O)O)c1OC.
What is the InChIKey of 2,3-dimethoxy-6-[[(3-methyl-2-pyridinyl)amino]methyl]benzoic acid?
The InChIKey is JVJFJRDUOGNXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10-5-4-8-17-15(10)18-9-11-6-7-12(21-2)14(22-3)13(11)16(19)20/h4-8H,9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2,3-dimethoxy-6-[[(3-methyl-2-pyridinyl)amino]methyl]benzoic acid?
2,3-dimethoxy-6-[[(3-methyl-2-pyridinyl)amino]methyl]benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[[(3-methyl-2-pyridinyl)amino]methyl]benzoic acid is sourced from PubChem (CID 19590371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).