2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid

C12H18N2O4 — CID 114163853

IUPAC2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid
SMILESCOCC(O)CCNc1nccc(C)c1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-8-3-5-13-11(10(8)12(16)17)14-6-4-9(15)7-18-2/h3,5,9,15H,4,6-7H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyNPXKWNYKYUZKKA-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.90
Rot. Bonds7

About 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid

2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid (PubChem CID 114163853) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid
PubChem CID114163853
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid
SMILESCOCC(O)CCNc1nccc(C)c1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-8-3-5-13-11(10(8)12(16)17)14-6-4-9(15)7-18-2/h3,5,9,15H,4,6-7H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyNPXKWNYKYUZKKA-UHFFFAOYSA-N
XLogP0.90
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-hydroxy-4-methoxybutyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 106244270
4-methyl-2-(5-methylhexylamino)pyridine-3-carboxylic acid
CID 115327372
4-methyl-2-(3-propoxypropylamino)pyridine-3-carboxylic acid
CID 82947512
2-(2-ethylsulfonylethylamino)-4-methylpyridine-3-carboxylic acid
CID 114112447
4-[(3-amino-2-pyridinyl)amino]-1-methoxybutan-2-ol
CID 106243050
2-[2-(3-methoxyphenyl)ethylamino]-4-methylpyridine-3-carboxylic acid
CID 107854772
1-methoxy-4-[(4-methyl-2-pyridinyl)amino]butan-2-ol
CID 103875647
4-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]pyridine-3-carboxylic acid
CID 106409642
6-[(3-hydroxy-4-methoxybutyl)amino]pyridine-2-carboxylic acid
CID 106247946
1-methoxy-4-[(3-methylquinoxalin-2-yl)amino]butan-2-ol
CID 103875708
5-[(3-carbamoyl-4-methyl-2-pyridinyl)amino]-2-methylpentanoic acid
CID 104683248
1-N-(3-bromo-4-methyl-2-pyridinyl)-4-methoxybutane-1,3-diamine
CID 106244122

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid (CID 114163853) is 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid is COCC(O)CCNc1nccc(C)c1C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid?
The InChIKey is NPXKWNYKYUZKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8-3-5-13-11(10(8)12(16)17)14-6-4-9(15)7-18-2/h3,5,9,15H,4,6-7H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid?
2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 114163853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).