N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide

C12H18N2O3 — CID 104629967

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide
SMILESCCC(CO)(CO)NC(=O)c1cncc(C)c1
InChIInChI=1S/C12H18N2O3/c1-3-12(7-15,8-16)14-11(17)10-4-9(2)5-13-6-10/h4-6,15-16H,3,7-8H2,1-2H3,(H,14,17)
InChIKeyXXDDUGJCLVYFMJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.25
Rot. Bonds5

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide (PubChem CID 104629967) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide
PubChem CID104629967
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide
SMILESCCC(CO)(CO)NC(=O)c1cncc(C)c1
InChIInChI=1S/C12H18N2O3/c1-3-12(7-15,8-16)14-11(17)10-4-9(2)5-13-6-10/h4-6,15-16H,3,7-8H2,1-2H3,(H,14,17)
InChIKeyXXDDUGJCLVYFMJ-UHFFFAOYSA-N
XLogP0.25
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-chloro-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide
CID 114303886
3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide
CID 104852638
3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide
CID 104629940
N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-5-methylpyridine-3-carboxamide
CID 110002826
N-[2,2-dimethyl-3-[(5-methylpyridine-3-carbonyl)amino]propyl]-5-methylpyridine-3-carboxamide
CID 71994778
2-ethyl-2-hydroxy-1-(5-methyl-3-pyridinyl)butan-1-one
CID 103446963
5-methyl-N-[(E)-pent-2-enyl]pyridine-3-carboxamide
CID 178011201
N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 55209778
1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide
CID 10768267
2-(aminomethyl)-2-methyl-1-(5-methyl-3-pyridinyl)butan-1-one
CID 116610906
3-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methylbenzamide
CID 62517240
N-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 103602596

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide (CID 104629967) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide is CCC(CO)(CO)NC(=O)c1cncc(C)c1.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide?
The InChIKey is XXDDUGJCLVYFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-12(7-15,8-16)14-11(17)10-4-9(2)5-13-6-10/h4-6,15-16H,3,7-8H2,1-2H3,(H,14,17).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide has a molecular weight of 238.29 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 104629967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).