4-[2-[1-(pyridin-3-ylmethoxy)ethenylamino]ethylcarbamoyl]pyridine-2-carboxylic acid

C17H18N4O4 — CID 89210046

IUPAC4-[2-[1-(pyridin-3-ylmethoxy)ethenylamino]ethylcarbamoyl]pyridine-2-carboxylic acid
SMILESC=C(NCCNC(=O)c1ccnc(C(=O)O)c1)OCc1cccnc1
InChIInChI=1S/C17H18N4O4/c1-12(25-11-13-3-2-5-18-10-13)19-7-8-21-16(22)14-4-6-20-15(9-14)17(23)24/h2-6,9-10,19H,1,7-8,11H2,(H,21,22)(H,23,24)
InChIKeyADLQAWXQRYCHEA-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.18
Rot. Bonds9

About 4-[2-[1-(pyridin-3-ylmethoxy)ethenylamino]ethylcarbamoyl]pyridine-2-carboxylic acid

4-[2-[1-(pyridin-3-ylmethoxy)ethenylamino]ethylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 89210046) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-[2-[1-(pyridin-3-ylmethoxy)ethenylamino]ethylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[1-(pyridin-3-ylmethoxy)ethenylamino]ethylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID89210046
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name4-[2-[1-(pyridin-3-ylmethoxy)ethenylamino]ethylcarbamoyl]pyridine-2-carboxylic acid
SMILESC=C(NCCNC(=O)c1ccnc(C(=O)O)c1)OCc1cccnc1
InChIInChI=1S/C17H18N4O4/c1-12(25-11-13-3-2-5-18-10-13)19-7-8-21-16(22)14-4-6-20-15(9-14)17(23)24/h2-6,9-10,19H,1,7-8,11H2,(H,21,22)(H,23,24)
InChIKeyADLQAWXQRYCHEA-UHFFFAOYSA-N
XLogP1.18
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[1-(pyridin-3-ylmethoxy)ethenylamino]ethylcarbamoyl]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(pyridin-3-ylmethoxy)ethenylamino]ethylcarbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[2-[1-(pyridin-3-ylmethoxy)ethenylamino]ethylcarbamoyl]pyridine-2-carboxylic acid (CID 89210046) is 4-[2-[1-(pyridin-3-ylmethoxy)ethenylamino]ethylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[1-(pyridin-3-ylmethoxy)ethenylamino]ethylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-[1-(pyridin-3-ylmethoxy)ethenylamino]ethylcarbamoyl]pyridine-2-carboxylic acid is C=C(NCCNC(=O)c1ccnc(C(=O)O)c1)OCc1cccnc1.
What is the InChIKey of 4-[2-[1-(pyridin-3-ylmethoxy)ethenylamino]ethylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is ADLQAWXQRYCHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-12(25-11-13-3-2-5-18-10-13)19-7-8-21-16(22)14-4-6-20-15(9-14)17(23)24/h2-6,9-10,19H,1,7-8,11H2,(H,21,22)(H,23,24).
What are the key properties of 4-[2-[1-(pyridin-3-ylmethoxy)ethenylamino]ethylcarbamoyl]pyridine-2-carboxylic acid?
4-[2-[1-(pyridin-3-ylmethoxy)ethenylamino]ethylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 342.36 g/mol, XLogP of 1.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(pyridin-3-ylmethoxy)ethenylamino]ethylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89210046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).