5-[(octanoylamino)methyl]pyridine-2-carboxylic acid

C15H22N2O3 — CID 81099659

IUPAC5-[(octanoylamino)methyl]pyridine-2-carboxylic acid
SMILESCCCCCCCC(=O)NCc1ccc(C(=O)O)nc1
InChIInChI=1S/C15H22N2O3/c1-2-3-4-5-6-7-14(18)17-11-12-8-9-13(15(19)20)16-10-12/h8-10H,2-7,11H2,1H3,(H,17,18)(H,19,20)
InChIKeyBKZQKDFNOYVRNM-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.76
Rot. Bonds9

About 5-[(octanoylamino)methyl]pyridine-2-carboxylic acid

5-[(octanoylamino)methyl]pyridine-2-carboxylic acid (PubChem CID 81099659) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-[(octanoylamino)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(octanoylamino)methyl]pyridine-2-carboxylic acid
PubChem CID81099659
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name5-[(octanoylamino)methyl]pyridine-2-carboxylic acid
SMILESCCCCCCCC(=O)NCc1ccc(C(=O)O)nc1
InChIInChI=1S/C15H22N2O3/c1-2-3-4-5-6-7-14(18)17-11-12-8-9-13(15(19)20)16-10-12/h8-10H,2-7,11H2,1H3,(H,17,18)(H,19,20)
InChIKeyBKZQKDFNOYVRNM-UHFFFAOYSA-N
XLogP2.76
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(octanoylamino)methyl]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

Related Compounds

N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
N-benzylundecanamide
CID 5078198
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981
N-[(4-methylphenyl)methyl]hexadecanamide
CID 11111158
5-[(3-aminobutanoylamino)methyl]pyridine-2-carboxylic acid
CID 81100485
N-[[4-(chloromethyl)phenyl]methyl]heptanamide
CID 107233492
N-[(4-bromophenyl)methyl]octanamide
CID 60582799
N-(pyridin-4-ylmethyl)dodecanamide
CID 4285447
N-[[4-(aminomethyl)phenyl]methyl]heptanamide
CID 114751908
5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81090732
5-[[[butyl(2-hydroxyethyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81090384
bis(5-butylpyridine-2-carboxylic acid);copper(1+)
CID 42613105

Frequently Asked Questions

What is the IUPAC name of 5-[(octanoylamino)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(octanoylamino)methyl]pyridine-2-carboxylic acid (CID 81099659) is 5-[(octanoylamino)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(octanoylamino)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(octanoylamino)methyl]pyridine-2-carboxylic acid is CCCCCCCC(=O)NCc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[(octanoylamino)methyl]pyridine-2-carboxylic acid?
The InChIKey is BKZQKDFNOYVRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-3-4-5-6-7-14(18)17-11-12-8-9-13(15(19)20)16-10-12/h8-10H,2-7,11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[(octanoylamino)methyl]pyridine-2-carboxylic acid?
5-[(octanoylamino)methyl]pyridine-2-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(octanoylamino)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 81099659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).