(E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide

C18H22N2O — CID 78864161

IUPAC(E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide
SMILESCC1CCCC(C)C1NC(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C18H22N2O/c1-13-5-3-6-14(2)18(13)20-17(21)10-9-15-7-4-8-16(11-15)12-19/h4,7-11,13-14,18H,3,5-6H2,1-2H3,(H,20,21)/b10-9+
InChIKeyRUYYWTIXDILINU-MDZDMXLPSA-N
MW282.39 g/mol
LogP3.51
Rot. Bonds3

About (E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide

(E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide (PubChem CID 78864161) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is (E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide
PubChem CID78864161
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name(E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide
SMILESCC1CCCC(C)C1NC(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C18H22N2O/c1-13-5-3-6-14(2)18(13)20-17(21)10-9-15-7-4-8-16(11-15)12-19/h4,7-11,13-14,18H,3,5-6H2,1-2H3,(H,20,21)/b10-9+
InChIKeyRUYYWTIXDILINU-MDZDMXLPSA-N
XLogP3.51
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.51
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

(E)-3-(3-cyanophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
CID 115880739
(Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide
CID 97359258
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 166223257
3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022338
(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981033
(E)-3-(3-cyanophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884334
(E)-3-(3-cyanophenyl)-N-cyclobutyl-N-(2-hydroxyethyl)prop-2-enamide
CID 102684445
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
(E)-N-(2-methylcyclohexyl)-3-(3-methylphenyl)prop-2-enamide
CID 43010855
(E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 51123723
(E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
CID 115764671

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide (CID 78864161) is (E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide is CC1CCCC(C)C1NC(=O)/C=C/c1cccc(C#N)c1.
What is the InChIKey of (E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide?
The InChIKey is RUYYWTIXDILINU-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H22N2O/c1-13-5-3-6-14(2)18(13)20-17(21)10-9-15-7-4-8-16(11-15)12-19/h4,7-11,13-14,18H,3,5-6H2,1-2H3,(H,20,21)/b10-9+.
What are the key properties of (E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide?
(E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide has a molecular weight of 282.39 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 78864161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).