3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide

C15H18N2O2 — CID 77046773

IUPAC3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCCC(C)(CO)NC(=O)C=Cc1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O2/c1-3-15(2,11-18)17-14(19)9-8-12-4-6-13(10-16)7-5-12/h4-9,18H,3,11H2,1-2H3,(H,17,19)
InChIKeyCFJUUMCXRSDLQC-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.85
Rot. Bonds5

About 3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide

3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide (PubChem CID 77046773) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
PubChem CID77046773
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCCC(C)(CO)NC(=O)C=Cc1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O2/c1-3-15(2,11-18)17-14(19)9-8-12-4-6-13(10-16)7-5-12/h4-9,18H,3,11H2,1-2H3,(H,17,19)
InChIKeyCFJUUMCXRSDLQC-UHFFFAOYSA-N
XLogP1.85
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide
CID 47128956
N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 77046984
N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 77046708
3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
CID 77056496
(E)-3-(4-chlorophenyl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 103946118
3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77113958
(E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
CID 106352996
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 103945790
N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 77046869
3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 77046821
N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77046875
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The IUPAC name of 3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide (CID 77046773) is 3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The canonical SMILES for 3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide is CCC(C)(CO)NC(=O)C=Cc1ccc(C#N)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The InChIKey is CFJUUMCXRSDLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-15(2,11-18)17-14(19)9-8-12-4-6-13(10-16)7-5-12/h4-9,18H,3,11H2,1-2H3,(H,17,19).
What are the key properties of 3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide has a molecular weight of 258.32 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 77046773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).