4-cyano-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide

C13H16N2O3 — CID 90500924

IUPAC4-cyano-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide
SMILESCOCC(C)(O)CNC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O3/c1-13(17,9-18-2)8-15-12(16)11-5-3-10(7-14)4-6-11/h3-6,17H,8-9H2,1-2H3,(H,15,16)
InChIKeyDKTKAZZMTLWOGJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.69
Rot. Bonds5

About 4-cyano-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide

4-cyano-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide (PubChem CID 90500924) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-cyano-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide
PubChem CID90500924
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-cyano-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide
SMILESCOCC(C)(O)CNC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O3/c1-13(17,9-18-2)8-15-12(16)11-5-3-10(7-14)4-6-11/h3-6,17H,8-9H2,1-2H3,(H,15,16)
InChIKeyDKTKAZZMTLWOGJ-UHFFFAOYSA-N
XLogP0.69
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-(4-methoxy-2,2-dimethylbutyl)benzamide
CID 104625368
3,4-dichloro-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide
CID 90500989
4-(diethylsulfamoyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide
CID 56724224
4-cyano-N-[2-(methanesulfonamido)-2-methylpropyl]benzamide
CID 63866133
3-fluoro-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide
CID 90500919
N-[2-(2-chlorophenyl)-2-hydroxypropyl]-4-cyanobenzamide
CID 86793655
4-N-(4-cyanophenyl)-1-N-(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 109045241
N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide
CID 90500968
4-cyano-N-(2,2-diethoxyethyl)benzamide
CID 78909770
4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 103712736
N-(2-hydroxy-2-methylbutyl)-4-methylbenzamide
CID 65109665
4-cyano-N-decylbenzamide
CID 14179073

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide?
The IUPAC name of 4-cyano-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide (CID 90500924) is 4-cyano-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide.
What is the SMILES notation for 4-cyano-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide?
The canonical SMILES for 4-cyano-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide is COCC(C)(O)CNC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide?
The InChIKey is DKTKAZZMTLWOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-13(17,9-18-2)8-15-12(16)11-5-3-10(7-14)4-6-11/h3-6,17H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 4-cyano-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide?
4-cyano-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide has a molecular weight of 248.28 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide is sourced from PubChem (CID 90500924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).