3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide

C13H16N2O3 — CID 103876697

IUPAC3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide
SMILESCOCC(O)CCNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O3/c1-18-9-12(16)5-6-15-13(17)11-4-2-3-10(7-11)8-14/h2-4,7,12,16H,5-6,9H2,1H3,(H,15,17)
InChIKeyJKNJJOHQSZJDJM-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.69
Rot. Bonds6

About 3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide

3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide (PubChem CID 103876697) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide.

Molecular Properties

Compound Name3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide
PubChem CID103876697
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide
SMILESCOCC(O)CCNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O3/c1-18-9-12(16)5-6-15-13(17)11-4-2-3-10(7-11)8-14/h2-4,7,12,16H,5-6,9H2,1H3,(H,15,17)
InChIKeyJKNJJOHQSZJDJM-UHFFFAOYSA-N
XLogP0.69
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
(2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006574
3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106246225
3-cyano-N-(3-hydroxy-3-phenylpropyl)benzamide
CID 90499508
N-(5-bromo-4-methylpentyl)-3-cyanobenzamide
CID 106157456
3-cyano-N-(2-ethoxyethyl)benzamide
CID 43591437
3-cyano-N-(3-oxopropyl)benzamide
CID 166591775
3-cyano-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide
CID 110665732
5-cyano-N-(3-hydroxy-4-methoxybutyl)pyridine-2-carboxamide
CID 103877415
3-cyano-N-(4-cyanobutyl)benzamide
CID 63284789
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
N-(3-hydroxy-4-methoxybutyl)-1H-indole-6-carboxamide
CID 103877617

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide?
The IUPAC name of 3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide (CID 103876697) is 3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide.
What is the SMILES notation for 3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide?
The canonical SMILES for 3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide is COCC(O)CCNC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide?
The InChIKey is JKNJJOHQSZJDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-9-12(16)5-6-15-13(17)11-4-2-3-10(7-11)8-14/h2-4,7,12,16H,5-6,9H2,1H3,(H,15,17).
What are the key properties of 3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide?
3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide has a molecular weight of 248.28 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide is sourced from PubChem (CID 103876697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).