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

C15H18N2O — CID 47128956

IUPAC(E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide
SMILESCCC(C)(C)NC(=O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O/c1-4-15(2,3)17-14(18)10-9-12-5-7-13(11-16)8-6-12/h5-10H,4H2,1-3H3,(H,17,18)/b10-9+
InChIKeyGDOBCSDFDUMMJH-MDZDMXLPSA-N
MW242.32 g/mol
LogP2.88
Rot. Bonds4

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

(E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide (PubChem CID 47128956) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is (E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide
PubChem CID47128956
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name(E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide
SMILESCCC(C)(C)NC(=O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O/c1-4-15(2,3)17-14(18)10-9-12-5-7-13(11-16)8-6-12/h5-10H,4H2,1-3H3,(H,17,18)/b10-9+
InChIKeyGDOBCSDFDUMMJH-MDZDMXLPSA-N
XLogP2.88
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 77046773
3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
CID 77056496
(E)-3-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)prop-2-enamide
CID 46554675
3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77113958
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-methylbutan-2-yl)prop-2-enamide
CID 2668646
(E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
CID 106352996
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid
CID 43240526
(E)-N-(4-cyanophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 917674
(E)-3-(4-hydroxyphenyl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-enamide
CID 84555497
(Z)-N-(4-cyanophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enamide
CID 97456090

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide (CID 47128956) is (E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide is CCC(C)(C)NC(=O)/C=C/c1ccc(C#N)cc1.
What is the InChIKey of (E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide?
The InChIKey is GDOBCSDFDUMMJH-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H18N2O/c1-4-15(2,3)17-14(18)10-9-12-5-7-13(11-16)8-6-12/h5-10H,4H2,1-3H3,(H,17,18)/b10-9+.
What are the key properties of (E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide?
(E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide has a molecular weight of 242.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-cyanophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 47128956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).