(2E,4E)-4-ethenyl-3-[1-(2-fluoro-6-methylphenyl)ethylideneamino]-N-methyl-5-(2-methylcyclopenten-1-yl)hexa-2,4-dien-2-amine

C24H31FN2 — CID 126486335

IUPAC(2E,4E)-4-ethenyl-3-[1-(2-fluoro-6-methylphenyl)ethylideneamino]-N-methyl-5-(2-methylcyclopenten-1-yl)hexa-2,4-dien-2-amine
SMILESC=C/C(C(/N=C(\C)c1c(C)cccc1F)=C(C)NC)=C(/C)C1=C(C)CCC1
InChIInChI=1S/C24H31FN2/c1-8-20(17(4)21-13-9-11-15(21)2)24(19(6)26-7)27-18(5)23-16(3)12-10-14-22(23)25/h8,10,12,14,26H,1,9,11,13H2,2-7H3/b20-17+,24-19+,27-18+
InChIKeyKTQOBUXCGFKYCA-JTGNDJMJSA-N
MW366.52 g/mol
LogP6.40
Rot. Bonds6

About (2E,4E)-4-ethenyl-3-[1-(2-fluoro-6-methylphenyl)ethylideneamino]-N-methyl-5-(2-methylcyclopenten-1-yl)hexa-2,4-dien-2-amine

(2E,4E)-4-ethenyl-3-[1-(2-fluoro-6-methylphenyl)ethylideneamino]-N-methyl-5-(2-methylcyclopenten-1-yl)hexa-2,4-dien-2-amine (PubChem CID 126486335) has the molecular formula C24H31FN2 and a molecular weight of 366.52 g/mol. Its IUPAC name is (2E,4E)-4-ethenyl-3-[1-(2-fluoro-6-methylphenyl)ethylideneamino]-N-methyl-5-(2-methylcyclopenten-1-yl)hexa-2,4-dien-2-amine.

Molecular Properties

Compound Name(2E,4E)-4-ethenyl-3-[1-(2-fluoro-6-methylphenyl)ethylideneamino]-N-methyl-5-(2-methylcyclopenten-1-yl)hexa-2,4-dien-2-amine
PubChem CID126486335
Molecular FormulaC24H31FN2
Molecular Weight366.52 g/mol
Exact Mass366.25
IUPAC Name(2E,4E)-4-ethenyl-3-[1-(2-fluoro-6-methylphenyl)ethylideneamino]-N-methyl-5-(2-methylcyclopenten-1-yl)hexa-2,4-dien-2-amine
SMILESC=C/C(C(/N=C(\C)c1c(C)cccc1F)=C(C)NC)=C(/C)C1=C(C)CCC1
InChIInChI=1S/C24H31FN2/c1-8-20(17(4)21-13-9-11-15(21)2)24(19(6)26-7)27-18(5)23-16(3)12-10-14-22(23)25/h8,10,12,14,26H,1,9,11,13H2,2-7H3/b20-17+,24-19+,27-18+
InChIKeyKTQOBUXCGFKYCA-JTGNDJMJSA-N
XLogP6.40
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.52
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2E,4E)-4-ethenyl-3-[1-(2-fluoro-6-methylphenyl)ethylideneamino]-N-methyl-5-(2-methylcyclopenten-1-yl)hexa-2,4-dien-2-amine?
The IUPAC name of (2E,4E)-4-ethenyl-3-[1-(2-fluoro-6-methylphenyl)ethylideneamino]-N-methyl-5-(2-methylcyclopenten-1-yl)hexa-2,4-dien-2-amine (CID 126486335) is (2E,4E)-4-ethenyl-3-[1-(2-fluoro-6-methylphenyl)ethylideneamino]-N-methyl-5-(2-methylcyclopenten-1-yl)hexa-2,4-dien-2-amine.
What is the SMILES notation for (2E,4E)-4-ethenyl-3-[1-(2-fluoro-6-methylphenyl)ethylideneamino]-N-methyl-5-(2-methylcyclopenten-1-yl)hexa-2,4-dien-2-amine?
The canonical SMILES for (2E,4E)-4-ethenyl-3-[1-(2-fluoro-6-methylphenyl)ethylideneamino]-N-methyl-5-(2-methylcyclopenten-1-yl)hexa-2,4-dien-2-amine is C=C/C(C(/N=C(\C)c1c(C)cccc1F)=C(C)NC)=C(/C)C1=C(C)CCC1.
What is the InChIKey of (2E,4E)-4-ethenyl-3-[1-(2-fluoro-6-methylphenyl)ethylideneamino]-N-methyl-5-(2-methylcyclopenten-1-yl)hexa-2,4-dien-2-amine?
The InChIKey is KTQOBUXCGFKYCA-JTGNDJMJSA-N. The full InChI is InChI=1S/C24H31FN2/c1-8-20(17(4)21-13-9-11-15(21)2)24(19(6)26-7)27-18(5)23-16(3)12-10-14-22(23)25/h8,10,12,14,26H,1,9,11,13H2,2-7H3/b20-17+,24-19+,27-18+.
What are the key properties of (2E,4E)-4-ethenyl-3-[1-(2-fluoro-6-methylphenyl)ethylideneamino]-N-methyl-5-(2-methylcyclopenten-1-yl)hexa-2,4-dien-2-amine?
(2E,4E)-4-ethenyl-3-[1-(2-fluoro-6-methylphenyl)ethylideneamino]-N-methyl-5-(2-methylcyclopenten-1-yl)hexa-2,4-dien-2-amine has a molecular weight of 366.52 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-ethenyl-3-[1-(2-fluoro-6-methylphenyl)ethylideneamino]-N-methyl-5-(2-methylcyclopenten-1-yl)hexa-2,4-dien-2-amine is sourced from PubChem (CID 126486335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).