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

C12H17N3O3 — CID 113277661

IUPAC2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESCCC(C)NC(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H17N3O3/c1-3-8(2)15-12(18)14-7-10-6-9(11(16)17)4-5-13-10/h4-6,8H,3,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyDEWNUSAIGWGFFR-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.38
Rot. Bonds5

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

2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid (PubChem CID 113277661) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
PubChem CID113277661
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESCCC(C)NC(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H17N3O3/c1-3-8(2)15-12(18)14-7-10-6-9(11(16)17)4-5-13-10/h4-6,8H,3,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyDEWNUSAIGWGFFR-UHFFFAOYSA-N
XLogP1.38
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(butan-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-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277665
2-[(1-ethoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325257
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-[(pentan-2-ylamino)methyl]pyridine-4-carboxylic acid
CID 107886544
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
2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid
CID 113277585
2-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325098

Frequently Asked Questions

What is the IUPAC name of 2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid (CID 113277661) is 2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid is CCC(C)NC(=O)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The InChIKey is DEWNUSAIGWGFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-8(2)15-12(18)14-7-10-6-9(11(16)17)4-5-13-10/h4-6,8H,3,7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 113277661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).