N-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide

C23H27F3N4 — CID 89270664

IUPACN-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide
SMILESC=C/C(=C\N/C(C)=N/Cc1cc(F)ccc1F)CC(=C)/C(=C/C(F)=C\N)C(=C)NC
InChIInChI=1S/C23H27F3N4/c1-6-18(9-15(2)22(16(3)28-5)11-21(25)12-27)13-29-17(4)30-14-19-10-20(24)7-8-23(19)26/h6-8,10-13,28H,1-3,9,14,27H2,4-5H3,(H,29,30)/b18-13+,21-12+,22-11-
InChIKeyLBDWFXPMBJCVBE-ICWMWURESA-N
MW416.49 g/mol
LogP4.92
Rot. Bonds10

About N-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide

N-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide (PubChem CID 89270664) has the molecular formula C23H27F3N4 and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide.

Molecular Properties

Compound NameN-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide
PubChem CID89270664
Molecular FormulaC23H27F3N4
Molecular Weight416.49 g/mol
Exact Mass416.22
IUPAC NameN-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide
SMILESC=C/C(=C\N/C(C)=N/Cc1cc(F)ccc1F)CC(=C)/C(=C/C(F)=C\N)C(=C)NC
InChIInChI=1S/C23H27F3N4/c1-6-18(9-15(2)22(16(3)28-5)11-21(25)12-27)13-29-17(4)30-14-19-10-20(24)7-8-23(19)26/h6-8,10-13,28H,1-3,9,14,27H2,4-5H3,(H,29,30)/b18-13+,21-12+,22-11-
InChIKeyLBDWFXPMBJCVBE-ICWMWURESA-N
XLogP4.92
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide?
The IUPAC name of N-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide (CID 89270664) is N-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide.
What is the SMILES notation for N-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide?
The canonical SMILES for N-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide is C=C/C(=C\N/C(C)=N/Cc1cc(F)ccc1F)CC(=C)/C(=C/C(F)=C\N)C(=C)NC.
What is the InChIKey of N-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide?
The InChIKey is LBDWFXPMBJCVBE-ICWMWURESA-N. The full InChI is InChI=1S/C23H27F3N4/c1-6-18(9-15(2)22(16(3)28-5)11-21(25)12-27)13-29-17(4)30-14-19-10-20(24)7-8-23(19)26/h6-8,10-13,28H,1-3,9,14,27H2,4-5H3,(H,29,30)/b18-13+,21-12+,22-11-.
What are the key properties of N-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide?
N-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide has a molecular weight of 416.49 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide is sourced from PubChem (CID 89270664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).