(3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine

C27H35F2N3 — CID 145498004

IUPAC(3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine
SMILESC=C(/C(=C\C=C(/C)Nc1ccc(CNC)cc1)C(C)(F)F)N(CC)Cc1ccccc1C
InChIInChI=1S/C27H35F2N3/c1-7-32(19-24-11-9-8-10-20(24)2)22(4)26(27(5,28)29)17-12-21(3)31-25-15-13-23(14-16-25)18-30-6/h8-17,30-31H,4,7,18-19H2,1-3,5-6H3/b21-12+,26-17+
InChIKeyLIQAEIGUXHZIGG-ZOZWWFQPSA-N
MW439.59 g/mol
LogP6.65
Rot. Bonds11

About (3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine

(3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine (PubChem CID 145498004) has the molecular formula C27H35F2N3 and a molecular weight of 439.59 g/mol. Its IUPAC name is (3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine.

Molecular Properties

Compound Name(3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine
PubChem CID145498004
Molecular FormulaC27H35F2N3
Molecular Weight439.59 g/mol
Exact Mass439.28
IUPAC Name(3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine
SMILESC=C(/C(=C\C=C(/C)Nc1ccc(CNC)cc1)C(C)(F)F)N(CC)Cc1ccccc1C
InChIInChI=1S/C27H35F2N3/c1-7-32(19-24-11-9-8-10-20(24)2)22(4)26(27(5,28)29)17-12-21(3)31-25-15-13-23(14-16-25)18-30-6/h8-17,30-31H,4,7,18-19H2,1-3,5-6H3/b21-12+,26-17+
InChIKeyLIQAEIGUXHZIGG-ZOZWWFQPSA-N
XLogP6.65
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.59
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine?
The IUPAC name of (3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine (CID 145498004) is (3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine.
What is the SMILES notation for (3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine?
The canonical SMILES for (3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine is C=C(/C(=C\C=C(/C)Nc1ccc(CNC)cc1)C(C)(F)F)N(CC)Cc1ccccc1C.
What is the InChIKey of (3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine?
The InChIKey is LIQAEIGUXHZIGG-ZOZWWFQPSA-N. The full InChI is InChI=1S/C27H35F2N3/c1-7-32(19-24-11-9-8-10-20(24)2)22(4)26(27(5,28)29)17-12-21(3)31-25-15-13-23(14-16-25)18-30-6/h8-17,30-31H,4,7,18-19H2,1-3,5-6H3/b21-12+,26-17+.
What are the key properties of (3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine?
(3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine has a molecular weight of 439.59 g/mol, XLogP of 6.65, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-(1,1-difluoroethyl)-2-N-ethyl-6-N-[4-(methylaminomethyl)phenyl]-2-N-[(2-methylphenyl)methyl]hepta-1,3,5-triene-2,6-diamine is sourced from PubChem (CID 145498004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).