4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile

C23H21N3O — CID 139477593

IUPAC4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile
SMILESCC/C(=C/c1ccc(C#N)cc1)C(=O)/C(=C\c1ccc(C#N)cc1)CNC
InChIInChI=1S/C23H21N3O/c1-3-21(12-17-4-8-19(14-24)9-5-17)23(27)22(16-26-2)13-18-6-10-20(15-25)11-7-18/h4-13,26H,3,16H2,1-2H3/b21-12-,22-13-
InChIKeyPLEPXIKGYHNCBI-HDSGJDLKSA-N
MW355.44 g/mol
LogP4.10
Rot. Bonds7

About 4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile

4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile (PubChem CID 139477593) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile.

Molecular Properties

Compound Name4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile
PubChem CID139477593
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile
SMILESCC/C(=C/c1ccc(C#N)cc1)C(=O)/C(=C\c1ccc(C#N)cc1)CNC
InChIInChI=1S/C23H21N3O/c1-3-21(12-17-4-8-19(14-24)9-5-17)23(27)22(16-26-2)13-18-6-10-20(15-25)11-7-18/h4-13,26H,3,16H2,1-2H3/b21-12-,22-13-
InChIKeyPLEPXIKGYHNCBI-HDSGJDLKSA-N
XLogP4.10
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile with MolForge

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Related Compounds

Nsc632839
CID 5351362
(3E,5E)-3,5-dibenzylidenepiperidin-4-one
CID 5386428
4-Piperidinone, 3,5-bis[(4-methylphenyl)methylene]-, hydrochloride
CID 6477762
4-[(E)-[(5E)-1-methyl-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-3-ylidene]methyl]benzonitrile
CID 145959264
4-[(E)-[(5E)-5-[(2-fluorophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145963528
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 5351363
(3Z,5Z)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride
CID 45281158
4-[(E)-[(5E)-5-[(4-fluorophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145951729
4-{[5-(4-Cyanobenzylidene)-1-methyl-4-oxo-3-piperidinylidene]methyl}benzonitrile
CID 27112121
(2E)-2-cyano-3-phenyl-N-(4-phenylbutyl)acrylamide
CID 10518620
3,5-Bis(benzylidene)-4-piperidone
CID 355750
(3Z,5Z)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 6326625

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile?
The IUPAC name of 4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile (CID 139477593) is 4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile.
What is the SMILES notation for 4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile?
The canonical SMILES for 4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile is CC/C(=C/c1ccc(C#N)cc1)C(=O)/C(=C\c1ccc(C#N)cc1)CNC.
What is the InChIKey of 4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile?
The InChIKey is PLEPXIKGYHNCBI-HDSGJDLKSA-N. The full InChI is InChI=1S/C23H21N3O/c1-3-21(12-17-4-8-19(14-24)9-5-17)23(27)22(16-26-2)13-18-6-10-20(15-25)11-7-18/h4-13,26H,3,16H2,1-2H3/b21-12-,22-13-.
What are the key properties of 4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile?
4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile has a molecular weight of 355.44 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,4Z)-5-(4-cyanophenyl)-2-ethyl-4-(methylaminomethyl)-3-oxopenta-1,4-dienyl]benzonitrile is sourced from PubChem (CID 139477593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).