2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid

C13H19N3O3 — CID 113277665

IUPAC2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESCCCC(C)NC(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H19N3O3/c1-3-4-9(2)16-13(19)15-8-11-7-10(12(17)18)5-6-14-11/h5-7,9H,3-4,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyCQCYKYGFTIRSKB-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.77
Rot. Bonds6

About 2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid

2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid (PubChem CID 113277665) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
PubChem CID113277665
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESCCCC(C)NC(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H19N3O3/c1-3-4-9(2)16-13(19)15-8-11-7-10(12(17)18)5-6-14-11/h5-7,9H,3-4,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyCQCYKYGFTIRSKB-UHFFFAOYSA-N
XLogP1.77
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-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

2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277661
2-[(1-ethoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325257
2-[(pentan-2-ylamino)methyl]pyridine-4-carboxylic acid
CID 107886544
2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277666
2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113466776
2-[[[(2S)-2-aminohexanoyl]amino]methyl]pyridine-4-carboxylic acid
CID 107146210
2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid
CID 113277585
2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325267
2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325097
2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324704
2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325404

Frequently Asked Questions

What is the IUPAC name of 2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid (CID 113277665) is 2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid is CCCC(C)NC(=O)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The InChIKey is CQCYKYGFTIRSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-4-9(2)16-13(19)15-8-11-7-10(12(17)18)5-6-14-11/h5-7,9H,3-4,8H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 113277665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).