(1E,3Z,4Z)-3-[1-(3-chlorophenyl)ethylidene]-N-ethenyl-N-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]hepta-1,4-dien-1-amine;ethane

C25H34ClN — CID 144602276

IUPAC(1E,3Z,4Z)-3-[1-(3-chlorophenyl)ethylidene]-N-ethenyl-N-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]hepta-1,4-dien-1-amine;ethane
SMILESC=CN(C)/C=C(\C=C/C(=C)C)C(/C=C\CC)=C(/C)c1cccc(Cl)c1.CC
InChIInChI=1S/C23H28ClN.C2H6/c1-7-9-13-23(19(5)20-11-10-12-22(24)16-20)21(15-14-18(3)4)17-25(6)8-2;1-2/h8-17H,2-3,7H2,1,4-6H3;1-2H3/b13-9-,15-14-,21-17+,23-19-;
InChIKeyUKHWQPAXIKJLDE-INSAXAELSA-N
MW384.01 g/mol
LogP8.20
Rot. Bonds8

About (1E,3Z,4Z)-3-[1-(3-chlorophenyl)ethylidene]-N-ethenyl-N-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]hepta-1,4-dien-1-amine;ethane

(1E,3Z,4Z)-3-[1-(3-chlorophenyl)ethylidene]-N-ethenyl-N-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]hepta-1,4-dien-1-amine;ethane (PubChem CID 144602276) has the molecular formula C25H34ClN and a molecular weight of 384.01 g/mol. Its IUPAC name is (1E,3Z,4Z)-3-[1-(3-chlorophenyl)ethylidene]-N-ethenyl-N-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]hepta-1,4-dien-1-amine;ethane.

Molecular Properties

Compound Name(1E,3Z,4Z)-3-[1-(3-chlorophenyl)ethylidene]-N-ethenyl-N-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]hepta-1,4-dien-1-amine;ethane
PubChem CID144602276
Molecular FormulaC25H34ClN
Molecular Weight384.01 g/mol
Exact Mass383.24
IUPAC Name(1E,3Z,4Z)-3-[1-(3-chlorophenyl)ethylidene]-N-ethenyl-N-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]hepta-1,4-dien-1-amine;ethane
SMILESC=CN(C)/C=C(\C=C/C(=C)C)C(/C=C\CC)=C(/C)c1cccc(Cl)c1.CC
InChIInChI=1S/C23H28ClN.C2H6/c1-7-9-13-23(19(5)20-11-10-12-22(24)16-20)21(15-14-18(3)4)17-25(6)8-2;1-2/h8-17H,2-3,7H2,1,4-6H3;1-2H3/b13-9-,15-14-,21-17+,23-19-;
InChIKeyUKHWQPAXIKJLDE-INSAXAELSA-N
XLogP8.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.01
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,4Z)-3-[1-(3-chlorophenyl)ethylidene]-N-ethenyl-N-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]hepta-1,4-dien-1-amine;ethane?
The IUPAC name of (1E,3Z,4Z)-3-[1-(3-chlorophenyl)ethylidene]-N-ethenyl-N-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]hepta-1,4-dien-1-amine;ethane (CID 144602276) is (1E,3Z,4Z)-3-[1-(3-chlorophenyl)ethylidene]-N-ethenyl-N-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]hepta-1,4-dien-1-amine;ethane.
What is the SMILES notation for (1E,3Z,4Z)-3-[1-(3-chlorophenyl)ethylidene]-N-ethenyl-N-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]hepta-1,4-dien-1-amine;ethane?
The canonical SMILES for (1E,3Z,4Z)-3-[1-(3-chlorophenyl)ethylidene]-N-ethenyl-N-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]hepta-1,4-dien-1-amine;ethane is C=CN(C)/C=C(\C=C/C(=C)C)C(/C=C\CC)=C(/C)c1cccc(Cl)c1.CC.
What is the InChIKey of (1E,3Z,4Z)-3-[1-(3-chlorophenyl)ethylidene]-N-ethenyl-N-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]hepta-1,4-dien-1-amine;ethane?
The InChIKey is UKHWQPAXIKJLDE-INSAXAELSA-N. The full InChI is InChI=1S/C23H28ClN.C2H6/c1-7-9-13-23(19(5)20-11-10-12-22(24)16-20)21(15-14-18(3)4)17-25(6)8-2;1-2/h8-17H,2-3,7H2,1,4-6H3;1-2H3/b13-9-,15-14-,21-17+,23-19-;.
What are the key properties of (1E,3Z,4Z)-3-[1-(3-chlorophenyl)ethylidene]-N-ethenyl-N-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]hepta-1,4-dien-1-amine;ethane?
(1E,3Z,4Z)-3-[1-(3-chlorophenyl)ethylidene]-N-ethenyl-N-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]hepta-1,4-dien-1-amine;ethane has a molecular weight of 384.01 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,4Z)-3-[1-(3-chlorophenyl)ethylidene]-N-ethenyl-N-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]hepta-1,4-dien-1-amine;ethane is sourced from PubChem (CID 144602276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).