2-(N-butylanilino)pyridine-3-carboxylic acid

C32H36N4O4 — CID 139147076

IUPAC2-(N-butylanilino)pyridine-3-carboxylic acid
SMILESCCCCN(c1ccccc1)c1ncccc1C(=O)O.CCCCN(c1ccccc1)c1ncccc1C(=O)O
InChIInChI=1S/2C16H18N2O2/c2*1-2-3-12-18(13-8-5-4-6-9-13)15-14(16(19)20)10-7-11-17-15/h2*4-11H,2-3,12H2,1H3,(H,19,20)
InChIKeyOGMQRIXWWHOYIA-UHFFFAOYSA-N
MW540.66 g/mol
LogP7.44
Rot. Bonds12

About 2-(N-butylanilino)pyridine-3-carboxylic acid

2-(N-butylanilino)pyridine-3-carboxylic acid (PubChem CID 139147076) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-(N-butylanilino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(N-butylanilino)pyridine-3-carboxylic acid
PubChem CID139147076
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Name2-(N-butylanilino)pyridine-3-carboxylic acid
SMILESCCCCN(c1ccccc1)c1ncccc1C(=O)O.CCCCN(c1ccccc1)c1ncccc1C(=O)O
InChIInChI=1S/2C16H18N2O2/c2*1-2-3-12-18(13-8-5-4-6-9-13)15-14(16(19)20)10-7-11-17-15/h2*4-11H,2-3,12H2,1H3,(H,19,20)
InChIKeyOGMQRIXWWHOYIA-UHFFFAOYSA-N
XLogP7.44
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(N-butylanilino)pyridine-3-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 2-(N-butylanilino)pyridine-3-carboxylic acid?
The IUPAC name of 2-(N-butylanilino)pyridine-3-carboxylic acid (CID 139147076) is 2-(N-butylanilino)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(N-butylanilino)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(N-butylanilino)pyridine-3-carboxylic acid is CCCCN(c1ccccc1)c1ncccc1C(=O)O.CCCCN(c1ccccc1)c1ncccc1C(=O)O.
What is the InChIKey of 2-(N-butylanilino)pyridine-3-carboxylic acid?
The InChIKey is OGMQRIXWWHOYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H18N2O2/c2*1-2-3-12-18(13-8-5-4-6-9-13)15-14(16(19)20)10-7-11-17-15/h2*4-11H,2-3,12H2,1H3,(H,19,20).
What are the key properties of 2-(N-butylanilino)pyridine-3-carboxylic acid?
2-(N-butylanilino)pyridine-3-carboxylic acid has a molecular weight of 540.66 g/mol, XLogP of 7.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butylanilino)pyridine-3-carboxylic acid is sourced from PubChem (CID 139147076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).