(E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide

C17H22N2O2 — CID 106352996

IUPAC(E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
SMILESCC(C)(C)C(CCO)NC(=O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)15(10-11-20)19-16(21)9-8-13-4-6-14(12-18)7-5-13/h4-9,15,20H,10-11H2,1-3H3,(H,19,21)/b9-8+
InChIKeyJDKLUELAGBTNFW-CMDGGOBGSA-N
MW286.38 g/mol
LogP2.48
Rot. Bonds5

About (E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide

(E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide (PubChem CID 106352996) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
PubChem CID106352996
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
SMILESCC(C)(C)C(CCO)NC(=O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)15(10-11-20)19-16(21)9-8-13-4-6-14(12-18)7-5-13/h4-9,15,20H,10-11H2,1-3H3,(H,19,21)/b9-8+
InChIKeyJDKLUELAGBTNFW-CMDGGOBGSA-N
XLogP2.48
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.48
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-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
CID 106352966
(E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
CID 106353315
3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77113958
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 103940956
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 106353283
(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
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 114177469
3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
CID 77056496
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
N-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide
CID 106353216

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide (CID 106352996) is (E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide is CC(C)(C)C(CCO)NC(=O)/C=C/c1ccc(C#N)cc1.
What is the InChIKey of (E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide?
The InChIKey is JDKLUELAGBTNFW-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,3)15(10-11-20)19-16(21)9-8-13-4-6-14(12-18)7-5-13/h4-9,15,20H,10-11H2,1-3H3,(H,19,21)/b9-8+.
What are the key properties of (E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide?
(E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide has a molecular weight of 286.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide is sourced from PubChem (CID 106352996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).