(5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-N-[3-(4-fluorophenyl)propyl]-3-methylundeca-3,6-dien-4-amine

C25H37FN2 — CID 176927064

IUPAC(5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-N-[3-(4-fluorophenyl)propyl]-3-methylundeca-3,6-dien-4-amine
SMILESC/C=N/C(C)=C(/C=C\CCCC)C(NCCCc1ccc(F)cc1)=C(C)CC
InChIInChI=1S/C25H37FN2/c1-6-9-10-11-14-24(21(5)27-8-3)25(20(4)7-2)28-19-12-13-22-15-17-23(26)18-16-22/h8,11,14-18,28H,6-7,9-10,12-13,19H2,1-5H3/b14-11-,24-21-,25-20?,27-8+
InChIKeyJAOVTBRYVZKKQF-PGZBWWBJSA-N
MW384.58 g/mol
LogP7.14
Rot. Bonds12

About (5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-N-[3-(4-fluorophenyl)propyl]-3-methylundeca-3,6-dien-4-amine

(5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-N-[3-(4-fluorophenyl)propyl]-3-methylundeca-3,6-dien-4-amine (PubChem CID 176927064) has the molecular formula C25H37FN2 and a molecular weight of 384.58 g/mol. Its IUPAC name is (5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-N-[3-(4-fluorophenyl)propyl]-3-methylundeca-3,6-dien-4-amine.

Molecular Properties

Compound Name(5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-N-[3-(4-fluorophenyl)propyl]-3-methylundeca-3,6-dien-4-amine
PubChem CID176927064
Molecular FormulaC25H37FN2
Molecular Weight384.58 g/mol
Exact Mass384.29
IUPAC Name(5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-N-[3-(4-fluorophenyl)propyl]-3-methylundeca-3,6-dien-4-amine
SMILESC/C=N/C(C)=C(/C=C\CCCC)C(NCCCc1ccc(F)cc1)=C(C)CC
InChIInChI=1S/C25H37FN2/c1-6-9-10-11-14-24(21(5)27-8-3)25(20(4)7-2)28-19-12-13-22-15-17-23(26)18-16-22/h8,11,14-18,28H,6-7,9-10,12-13,19H2,1-5H3/b14-11-,24-21-,25-20?,27-8+
InChIKeyJAOVTBRYVZKKQF-PGZBWWBJSA-N
XLogP7.14
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.58
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-N-[3-(4-fluorophenyl)propyl]-3-methylundeca-3,6-dien-4-amine?
The IUPAC name of (5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-N-[3-(4-fluorophenyl)propyl]-3-methylundeca-3,6-dien-4-amine (CID 176927064) is (5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-N-[3-(4-fluorophenyl)propyl]-3-methylundeca-3,6-dien-4-amine.
What is the SMILES notation for (5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-N-[3-(4-fluorophenyl)propyl]-3-methylundeca-3,6-dien-4-amine?
The canonical SMILES for (5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-N-[3-(4-fluorophenyl)propyl]-3-methylundeca-3,6-dien-4-amine is C/C=N/C(C)=C(/C=C\CCCC)C(NCCCc1ccc(F)cc1)=C(C)CC.
What is the InChIKey of (5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-N-[3-(4-fluorophenyl)propyl]-3-methylundeca-3,6-dien-4-amine?
The InChIKey is JAOVTBRYVZKKQF-PGZBWWBJSA-N. The full InChI is InChI=1S/C25H37FN2/c1-6-9-10-11-14-24(21(5)27-8-3)25(20(4)7-2)28-19-12-13-22-15-17-23(26)18-16-22/h8,11,14-18,28H,6-7,9-10,12-13,19H2,1-5H3/b14-11-,24-21-,25-20?,27-8+.
What are the key properties of (5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-N-[3-(4-fluorophenyl)propyl]-3-methylundeca-3,6-dien-4-amine?
(5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-N-[3-(4-fluorophenyl)propyl]-3-methylundeca-3,6-dien-4-amine has a molecular weight of 384.58 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6Z)-5-[1-(ethylideneamino)ethylidene]-N-[3-(4-fluorophenyl)propyl]-3-methylundeca-3,6-dien-4-amine is sourced from PubChem (CID 176927064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).