(2E,3E)-3-(4-ethylanilino)-2-ethylidenehexa-3,5-dienenitrile

C16H18N2 — CID 142468268

IUPAC(2E,3E)-3-(4-ethylanilino)-2-ethylidenehexa-3,5-dienenitrile
SMILESC=C/C=C(Nc1ccc(CC)cc1)\C(C#N)=C/C
InChIInChI=1S/C16H18N2/c1-4-7-16(14(6-3)12-17)18-15-10-8-13(5-2)9-11-15/h4,6-11,18H,1,5H2,2-3H3/b14-6-,16-7+
InChIKeyRQCWRKRYQQIBKN-UNACTLIJSA-N
MW238.33 g/mol
LogP4.20
Rot. Bonds5

About (2E,3E)-3-(4-ethylanilino)-2-ethylidenehexa-3,5-dienenitrile

(2E,3E)-3-(4-ethylanilino)-2-ethylidenehexa-3,5-dienenitrile (PubChem CID 142468268) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2E,3E)-3-(4-ethylanilino)-2-ethylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3E)-3-(4-ethylanilino)-2-ethylidenehexa-3,5-dienenitrile
PubChem CID142468268
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name(2E,3E)-3-(4-ethylanilino)-2-ethylidenehexa-3,5-dienenitrile
SMILESC=C/C=C(Nc1ccc(CC)cc1)\C(C#N)=C/C
InChIInChI=1S/C16H18N2/c1-4-7-16(14(6-3)12-17)18-15-10-8-13(5-2)9-11-15/h4,6-11,18H,1,5H2,2-3H3/b14-6-,16-7+
InChIKeyRQCWRKRYQQIBKN-UNACTLIJSA-N
XLogP4.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile
CID 142997933
(E)-2-cyano-3-(dimethylamino)-N-(4-ethylphenyl)prop-2-enamide
CID 154854308
2-cyano-3-(dimethylamino)-N-(4-ethylphenyl)prop-2-enamide
CID 171149261
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-ethylanilino)prop-2-enamide
CID 108818617
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 2378159
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 7967214
(Z)-2-cyano-3-(1,5-dimethylpyrrol-2-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 50856073
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868
2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4002691
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713671
(Z)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713670
2-[(4-ethylphenyl)hydrazinylidene]propanedinitrile
CID 169341976

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-3-(4-ethylanilino)-2-ethylidenehexa-3,5-dienenitrile?
The IUPAC name of (2E,3E)-3-(4-ethylanilino)-2-ethylidenehexa-3,5-dienenitrile (CID 142468268) is (2E,3E)-3-(4-ethylanilino)-2-ethylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3E)-3-(4-ethylanilino)-2-ethylidenehexa-3,5-dienenitrile?
The canonical SMILES for (2E,3E)-3-(4-ethylanilino)-2-ethylidenehexa-3,5-dienenitrile is C=C/C=C(Nc1ccc(CC)cc1)\C(C#N)=C/C.
What is the InChIKey of (2E,3E)-3-(4-ethylanilino)-2-ethylidenehexa-3,5-dienenitrile?
The InChIKey is RQCWRKRYQQIBKN-UNACTLIJSA-N. The full InChI is InChI=1S/C16H18N2/c1-4-7-16(14(6-3)12-17)18-15-10-8-13(5-2)9-11-15/h4,6-11,18H,1,5H2,2-3H3/b14-6-,16-7+.
What are the key properties of (2E,3E)-3-(4-ethylanilino)-2-ethylidenehexa-3,5-dienenitrile?
(2E,3E)-3-(4-ethylanilino)-2-ethylidenehexa-3,5-dienenitrile has a molecular weight of 238.33 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-3-(4-ethylanilino)-2-ethylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 142468268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).