3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide

C16H20N2O2 — CID 77056496

IUPAC3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
SMILESCCC(O)(CC)CNC(=O)C=Cc1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O2/c1-3-16(20,4-2)12-18-15(19)10-9-13-5-7-14(11-17)8-6-13/h5-10,20H,3-4,12H2,1-2H3,(H,18,19)
InChIKeyXDPPHJLBXHCKDA-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.24
Rot. Bonds6

About 3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide

3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide (PubChem CID 77056496) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
PubChem CID77056496
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
SMILESCCC(O)(CC)CNC(=O)C=Cc1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O2/c1-3-16(20,4-2)12-18-15(19)10-9-13-5-7-14(11-17)8-6-13/h5-10,20H,3-4,12H2,1-2H3,(H,18,19)
InChIKeyXDPPHJLBXHCKDA-UHFFFAOYSA-N
XLogP2.24
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.24
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

3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77113958
(E)-3-(4-aminophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
CID 115344367
(E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide
CID 47128956
3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 77046773
3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid
CID 43240526
N-(2-ethyl-2-hydroxybutyl)-3-(furan-2-yl)prop-2-enamide
CID 77056421
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056546
(E)-N-(4-cyanophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 917674
1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea
CID 111438165
(E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
CID 106352996
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide?
The IUPAC name of 3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide (CID 77056496) is 3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide.
What is the SMILES notation for 3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide?
The canonical SMILES for 3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide is CCC(O)(CC)CNC(=O)C=Cc1ccc(C#N)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide?
The InChIKey is XDPPHJLBXHCKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-16(20,4-2)12-18-15(19)10-9-13-5-7-14(11-17)8-6-13/h5-10,20H,3-4,12H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide?
3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide has a molecular weight of 272.35 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide is sourced from PubChem (CID 77056496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).