(1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-5-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine

C21H26FN3 — CID 134502458

IUPAC(1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-5-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine
SMILESC=CN/C=C\C(=CC(C)c1ccc(C)c(F)c1)C(/C=C\N=C)=N/CC
InChIInChI=1S/C21H26FN3/c1-6-24-13-10-19(21(25-7-2)11-12-23-5)14-17(4)18-9-8-16(3)20(22)15-18/h6,8-15,17,24H,1,5,7H2,2-4H3/b12-11-,13-10-,19-14+,25-21+
InChIKeyBXEUPUUZCQAGCV-NEGGBUGQSA-N
MW339.46 g/mol
LogP5.09
Rot. Bonds9

About (1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-5-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine

(1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-5-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine (PubChem CID 134502458) has the molecular formula C21H26FN3 and a molecular weight of 339.46 g/mol. Its IUPAC name is (1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-5-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-5-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine
PubChem CID134502458
Molecular FormulaC21H26FN3
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Name(1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-5-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine
SMILESC=CN/C=C\C(=CC(C)c1ccc(C)c(F)c1)C(/C=C\N=C)=N/CC
InChIInChI=1S/C21H26FN3/c1-6-24-13-10-19(21(25-7-2)11-12-23-5)14-17(4)18-9-8-16(3)20(22)15-18/h6,8-15,17,24H,1,5,7H2,2-4H3/b12-11-,13-10-,19-14+,25-21+
InChIKeyBXEUPUUZCQAGCV-NEGGBUGQSA-N
XLogP5.09
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-5-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-5-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine (CID 134502458) is (1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-5-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-5-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-5-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine is C=CN/C=C\C(=CC(C)c1ccc(C)c(F)c1)C(/C=C\N=C)=N/CC.
What is the InChIKey of (1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-5-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine?
The InChIKey is BXEUPUUZCQAGCV-NEGGBUGQSA-N. The full InChI is InChI=1S/C21H26FN3/c1-6-24-13-10-19(21(25-7-2)11-12-23-5)14-17(4)18-9-8-16(3)20(22)15-18/h6,8-15,17,24H,1,5,7H2,2-4H3/b12-11-,13-10-,19-14+,25-21+.
What are the key properties of (1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-5-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine?
(1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-5-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine has a molecular weight of 339.46 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-5-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine is sourced from PubChem (CID 134502458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).