(1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-6-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine

C21H26FN3 — CID 134502465

IUPAC(1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-6-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine
SMILESC=CN/C=C\C(=CCCc1ccc(C)c(F)c1)C(/C=C\N=C)=N/CC
InChIInChI=1S/C21H26FN3/c1-5-24-15-12-19(21(25-6-2)13-14-23-4)9-7-8-18-11-10-17(3)20(22)16-18/h5,9-16,24H,1,4,6-8H2,2-3H3/b14-13-,15-12-,19-9+,25-21+
InChIKeyBVKZVGOIXOXANR-MWTWHPQBSA-N
MW339.46 g/mol
LogP4.92
Rot. Bonds10

About (1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-6-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine

(1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-6-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine (PubChem CID 134502465) 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]-6-(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]-6-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine
PubChem CID134502465
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]-6-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine
SMILESC=CN/C=C\C(=CCCc1ccc(C)c(F)c1)C(/C=C\N=C)=N/CC
InChIInChI=1S/C21H26FN3/c1-5-24-15-12-19(21(25-6-2)13-14-23-4)9-7-8-18-11-10-17(3)20(22)16-18/h5,9-16,24H,1,4,6-8H2,2-3H3/b14-13-,15-12-,19-9+,25-21+
InChIKeyBVKZVGOIXOXANR-MWTWHPQBSA-N
XLogP4.92
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.92
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]-6-(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]-6-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine (CID 134502465) is (1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-6-(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]-6-(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]-6-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine is C=CN/C=C\C(=CCCc1ccc(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]-6-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine?
The InChIKey is BVKZVGOIXOXANR-MWTWHPQBSA-N. The full InChI is InChI=1S/C21H26FN3/c1-5-24-15-12-19(21(25-6-2)13-14-23-4)9-7-8-18-11-10-17(3)20(22)16-18/h5,9-16,24H,1,4,6-8H2,2-3H3/b14-13-,15-12-,19-9+,25-21+.
What are the key properties of (1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-6-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine?
(1Z,3E)-N-ethenyl-3-[N-ethyl-C-[(Z)-2-(methylideneamino)ethenyl]carbonimidoyl]-6-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine has a molecular weight of 339.46 g/mol, XLogP of 4.92, 10 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]-6-(3-fluoro-4-methylphenyl)hexa-1,3-dien-1-amine is sourced from PubChem (CID 134502465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).