2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid

C12H17N3O4 — CID 113277666

IUPAC2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESCOCC(C)NC(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H17N3O4/c1-8(7-19-2)15-12(18)14-6-10-5-9(11(16)17)3-4-13-10/h3-5,8H,6-7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyJAPKHTWDTYTWDW-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.61
Rot. Bonds6

About 2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid

2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid (PubChem CID 113277666) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
PubChem CID113277666
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESCOCC(C)NC(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H17N3O4/c1-8(7-19-2)15-12(18)14-6-10-5-9(11(16)17)3-4-13-10/h3-5,8H,6-7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyJAPKHTWDTYTWDW-UHFFFAOYSA-N
XLogP0.61
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(1-methoxypropan-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-[(1-ethoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325257
2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277661
2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277665
2-[[(2-amino-3-methoxypropanoyl)amino]methyl]pyridine-4-carboxylic acid
CID 113277599
2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122008675
2-[[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid
CID 82937508
2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113466776
2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325267
2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325097
2-[(pentan-2-ylamino)methyl]pyridine-4-carboxylic acid
CID 107886544
2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325404

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid (CID 113277666) is 2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid is COCC(C)NC(=O)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The InChIKey is JAPKHTWDTYTWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8(7-19-2)15-12(18)14-6-10-5-9(11(16)17)3-4-13-10/h3-5,8H,6-7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 113277666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).