N-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide

C14H21NO3 — CID 114211261

IUPACN-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide
SMILESCOCCC(CO)NC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C14H21NO3/c1-10-4-5-12(8-11(10)2)14(17)15-13(9-16)6-7-18-3/h4-5,8,13,16H,6-7,9H2,1-3H3,(H,15,17)
InChIKeyIDSJAEZMEITHIR-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.43
Rot. Bonds6

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

N-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide (PubChem CID 114211261) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide
PubChem CID114211261
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC NameN-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide
SMILESCOCCC(CO)NC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C14H21NO3/c1-10-4-5-12(8-11(10)2)14(17)15-13(9-16)6-7-18-3/h4-5,8,13,16H,6-7,9H2,1-3H3,(H,15,17)
InChIKeyIDSJAEZMEITHIR-UHFFFAOYSA-N
XLogP1.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide
CID 114211302
N-[(2R)-1-methoxypropan-2-yl]-3,4-dimethylbenzamide
CID 5390617
5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide
CID 114210719
2-[(3,4-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077142
N-(1-hydroxy-4-methoxybutan-2-yl)-6-oxo-1H-pyridine-3-carboxamide
CID 114211336
3-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-4-methylbenzamide
CID 113264488
4-methoxy-N-(1-methoxy-4-methylpentan-2-yl)-3-methylbenzamide
CID 66772927
N-(4-chloro-1-methoxybutan-2-yl)-3-methoxy-4-methylbenzamide
CID 114151199
2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one
CID 116567299
4-hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-3-methylbenzamide
CID 103957663
3,4-difluoro-N-(1-hydroxy-3-methoxypropan-2-yl)benzamide
CID 114078926
4-hydroxy-N-[(2R)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 103958340

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide?
The IUPAC name of N-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide (CID 114211261) is N-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide.
What is the SMILES notation for N-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide?
The canonical SMILES for N-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide is COCCC(CO)NC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of N-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide?
The InChIKey is IDSJAEZMEITHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-4-5-12(8-11(10)2)14(17)15-13(9-16)6-7-18-3/h4-5,8,13,16H,6-7,9H2,1-3H3,(H,15,17).
What are the key properties of N-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide?
N-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide has a molecular weight of 251.33 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide is sourced from PubChem (CID 114211261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).