4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide

C13H19NO4 — CID 114211302

IUPAC4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide
SMILESCOCCC(CO)NC(=O)c1ccc(O)c(C)c1
InChIInChI=1S/C13H19NO4/c1-9-7-10(3-4-12(9)16)13(17)14-11(8-15)5-6-18-2/h3-4,7,11,15-16H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyQQLFYOBELPYJBW-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.83
Rot. Bonds6

About 4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide

4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide (PubChem CID 114211302) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide.

Molecular Properties

Compound Name4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide
PubChem CID114211302
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide
SMILESCOCCC(CO)NC(=O)c1ccc(O)c(C)c1
InChIInChI=1S/C13H19NO4/c1-9-7-10(3-4-12(9)16)13(17)14-11(8-15)5-6-18-2/h3-4,7,11,15-16H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyQQLFYOBELPYJBW-UHFFFAOYSA-N
XLogP0.83
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide
CID 114211261
4-hydroxy-N-[(2R)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 103958340
N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide
CID 106156204
4-hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-3-methylbenzamide
CID 103957663
4-hydroxy-N-[(1R)-2-methoxy-1-phenylethyl]-3-methylbenzamide
CID 143001995
N-(1-hydroxy-4-methoxybutan-2-yl)-6-oxo-1H-pyridine-3-carboxamide
CID 114211336
5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide
CID 114210719
3,4-difluoro-N-(1-hydroxy-3-methoxypropan-2-yl)benzamide
CID 114078926
3-hydroxy-N-(4-hydroxy-1-methoxybutan-2-yl)-4-iodobenzamide
CID 113434933
4-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 93081057
2,5-dichloro-N-(1-hydroxy-4-methoxybutan-2-yl)benzamide
CID 114211333
2-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylpentanoic acid
CID 107674660

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide?
The IUPAC name of 4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide (CID 114211302) is 4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide.
What is the SMILES notation for 4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide?
The canonical SMILES for 4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide is COCCC(CO)NC(=O)c1ccc(O)c(C)c1.
What is the InChIKey of 4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide?
The InChIKey is QQLFYOBELPYJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9-7-10(3-4-12(9)16)13(17)14-11(8-15)5-6-18-2/h3-4,7,11,15-16H,5-6,8H2,1-2H3,(H,14,17).
What are the key properties of 4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide?
4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide has a molecular weight of 253.30 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide is sourced from PubChem (CID 114211302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).