(2Z)-N-[(Z)-1-(dimethylamino)hex-1-enyl]-N'-[(E)-3-(4-fluorophenyl)but-2-enyl]-4-piperidin-4-ylpenta-2,4-dienimidamide

C28H41FN4 — CID 126690232

IUPAC(2Z)-N-[(Z)-1-(dimethylamino)hex-1-enyl]-N'-[(E)-3-(4-fluorophenyl)but-2-enyl]-4-piperidin-4-ylpenta-2,4-dienimidamide
SMILESC=C(/C=C\C(=N\C/C=C(\C)c1ccc(F)cc1)N/C(=C/CCCC)N(C)C)C1CCNCC1
InChIInChI=1S/C28H41FN4/c1-6-7-8-9-28(33(4)5)32-27(15-10-22(2)25-17-19-30-20-18-25)31-21-16-23(3)24-11-13-26(29)14-12-24/h9-16,25,30H,2,6-8,17-21H2,1,3-5H3,(H,31,32)/b15-10-,23-16+,28-9-
InChIKeyZIFWICPEENSPRO-PKWLFUACSA-N
MW452.66 g/mol
LogP5.92
Rot. Bonds11

About (2Z)-N-[(Z)-1-(dimethylamino)hex-1-enyl]-N'-[(E)-3-(4-fluorophenyl)but-2-enyl]-4-piperidin-4-ylpenta-2,4-dienimidamide

(2Z)-N-[(Z)-1-(dimethylamino)hex-1-enyl]-N'-[(E)-3-(4-fluorophenyl)but-2-enyl]-4-piperidin-4-ylpenta-2,4-dienimidamide (PubChem CID 126690232) has the molecular formula C28H41FN4 and a molecular weight of 452.66 g/mol. Its IUPAC name is (2Z)-N-[(Z)-1-(dimethylamino)hex-1-enyl]-N'-[(E)-3-(4-fluorophenyl)but-2-enyl]-4-piperidin-4-ylpenta-2,4-dienimidamide.

Molecular Properties

Compound Name(2Z)-N-[(Z)-1-(dimethylamino)hex-1-enyl]-N'-[(E)-3-(4-fluorophenyl)but-2-enyl]-4-piperidin-4-ylpenta-2,4-dienimidamide
PubChem CID126690232
Molecular FormulaC28H41FN4
Molecular Weight452.66 g/mol
Exact Mass452.33
IUPAC Name(2Z)-N-[(Z)-1-(dimethylamino)hex-1-enyl]-N'-[(E)-3-(4-fluorophenyl)but-2-enyl]-4-piperidin-4-ylpenta-2,4-dienimidamide
SMILESC=C(/C=C\C(=N\C/C=C(\C)c1ccc(F)cc1)N/C(=C/CCCC)N(C)C)C1CCNCC1
InChIInChI=1S/C28H41FN4/c1-6-7-8-9-28(33(4)5)32-27(15-10-22(2)25-17-19-30-20-18-25)31-21-16-23(3)24-11-13-26(29)14-12-24/h9-16,25,30H,2,6-8,17-21H2,1,3-5H3,(H,31,32)/b15-10-,23-16+,28-9-
InChIKeyZIFWICPEENSPRO-PKWLFUACSA-N
XLogP5.92
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2Z)-N-[(Z)-1-(dimethylamino)hex-1-enyl]-N'-[(E)-3-(4-fluorophenyl)but-2-enyl]-4-piperidin-4-ylpenta-2,4-dienimidamide?
The IUPAC name of (2Z)-N-[(Z)-1-(dimethylamino)hex-1-enyl]-N'-[(E)-3-(4-fluorophenyl)but-2-enyl]-4-piperidin-4-ylpenta-2,4-dienimidamide (CID 126690232) is (2Z)-N-[(Z)-1-(dimethylamino)hex-1-enyl]-N'-[(E)-3-(4-fluorophenyl)but-2-enyl]-4-piperidin-4-ylpenta-2,4-dienimidamide.
What is the SMILES notation for (2Z)-N-[(Z)-1-(dimethylamino)hex-1-enyl]-N'-[(E)-3-(4-fluorophenyl)but-2-enyl]-4-piperidin-4-ylpenta-2,4-dienimidamide?
The canonical SMILES for (2Z)-N-[(Z)-1-(dimethylamino)hex-1-enyl]-N'-[(E)-3-(4-fluorophenyl)but-2-enyl]-4-piperidin-4-ylpenta-2,4-dienimidamide is C=C(/C=C\C(=N\C/C=C(\C)c1ccc(F)cc1)N/C(=C/CCCC)N(C)C)C1CCNCC1.
What is the InChIKey of (2Z)-N-[(Z)-1-(dimethylamino)hex-1-enyl]-N'-[(E)-3-(4-fluorophenyl)but-2-enyl]-4-piperidin-4-ylpenta-2,4-dienimidamide?
The InChIKey is ZIFWICPEENSPRO-PKWLFUACSA-N. The full InChI is InChI=1S/C28H41FN4/c1-6-7-8-9-28(33(4)5)32-27(15-10-22(2)25-17-19-30-20-18-25)31-21-16-23(3)24-11-13-26(29)14-12-24/h9-16,25,30H,2,6-8,17-21H2,1,3-5H3,(H,31,32)/b15-10-,23-16+,28-9-.
What are the key properties of (2Z)-N-[(Z)-1-(dimethylamino)hex-1-enyl]-N'-[(E)-3-(4-fluorophenyl)but-2-enyl]-4-piperidin-4-ylpenta-2,4-dienimidamide?
(2Z)-N-[(Z)-1-(dimethylamino)hex-1-enyl]-N'-[(E)-3-(4-fluorophenyl)but-2-enyl]-4-piperidin-4-ylpenta-2,4-dienimidamide has a molecular weight of 452.66 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[(Z)-1-(dimethylamino)hex-1-enyl]-N'-[(E)-3-(4-fluorophenyl)but-2-enyl]-4-piperidin-4-ylpenta-2,4-dienimidamide is sourced from PubChem (CID 126690232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).