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

C30H32N4O4 — CID 139147077

IUPAC2-(N-propylanilino)pyridine-3-carboxylic acid
SMILESCCCN(c1ccccc1)c1ncccc1C(=O)O.CCCN(c1ccccc1)c1ncccc1C(=O)O
InChIInChI=1S/2C15H16N2O2/c2*1-2-11-17(12-7-4-3-5-8-12)14-13(15(18)19)9-6-10-16-14/h2*3-10H,2,11H2,1H3,(H,18,19)
InChIKeyYWMDVEGOPPZXKG-UHFFFAOYSA-N
MW512.61 g/mol
LogP6.66
Rot. Bonds10

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

2-(N-propylanilino)pyridine-3-carboxylic acid (PubChem CID 139147077) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-(N-propylanilino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(N-propylanilino)pyridine-3-carboxylic acid
PubChem CID139147077
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Name2-(N-propylanilino)pyridine-3-carboxylic acid
SMILESCCCN(c1ccccc1)c1ncccc1C(=O)O.CCCN(c1ccccc1)c1ncccc1C(=O)O
InChIInChI=1S/2C15H16N2O2/c2*1-2-11-17(12-7-4-3-5-8-12)14-13(15(18)19)9-6-10-16-14/h2*3-10H,2,11H2,1H3,(H,18,19)
InChIKeyYWMDVEGOPPZXKG-UHFFFAOYSA-N
XLogP6.66
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Niflumic Acid
CID 4488
Metanixin
CID 10466908
Nixylic acid
CID 71827
6-(Dimethylamino)-3-pyridinecarboxylic acid
CID 99209
6-[(Propan-2-yl)amino]pyridine-3-carboxylic acid
CID 28400003
2-Ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-13-carboxylic acid
CID 470715
Aurora A inhibitor-9
CID 134140427
Methyl 6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate
CID 1483244
2-(Benzylamino)nicotinic acid
CID 214596
6-(Phenylamino)nicotinic acid
CID 2771812
2-(2,4,6-Trimethylanilino)pyridine-3-carboxylic acid
CID 1432582
Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289

Frequently Asked Questions

What is the IUPAC name of 2-(N-propylanilino)pyridine-3-carboxylic acid?
The IUPAC name of 2-(N-propylanilino)pyridine-3-carboxylic acid (CID 139147077) is 2-(N-propylanilino)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(N-propylanilino)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(N-propylanilino)pyridine-3-carboxylic acid is CCCN(c1ccccc1)c1ncccc1C(=O)O.CCCN(c1ccccc1)c1ncccc1C(=O)O.
What is the InChIKey of 2-(N-propylanilino)pyridine-3-carboxylic acid?
The InChIKey is YWMDVEGOPPZXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H16N2O2/c2*1-2-11-17(12-7-4-3-5-8-12)14-13(15(18)19)9-6-10-16-14/h2*3-10H,2,11H2,1H3,(H,18,19).
What are the key properties of 2-(N-propylanilino)pyridine-3-carboxylic acid?
2-(N-propylanilino)pyridine-3-carboxylic acid has a molecular weight of 512.61 g/mol, XLogP of 6.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-propylanilino)pyridine-3-carboxylic acid is sourced from PubChem (CID 139147077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).