1-[(1Z,3E)-3-[(Z)-2-aminoethenyl]-2-[1-(4-fluorophenyl)ethenyl]-1-hydrazinylhexa-1,3,5-trienyl]piperidin-4-amine

C21H28FN5 — CID 89331623

IUPAC1-[(1Z,3E)-3-[(Z)-2-aminoethenyl]-2-[1-(4-fluorophenyl)ethenyl]-1-hydrazinylhexa-1,3,5-trienyl]piperidin-4-amine
SMILESC=C/C=C(\C=C/N)C(/C(=C)c1ccc(F)cc1)=C(/NN)N1CCC(N)CC1
InChIInChI=1S/C21H28FN5/c1-3-4-17(9-12-23)20(15(2)16-5-7-18(22)8-6-16)21(26-25)27-13-10-19(24)11-14-27/h3-9,12,19,26H,1-2,10-11,13-14,23-25H2/b12-9-,17-4+,21-20-
InChIKeyVQTWLOBHRKCMPG-NSNJKCKUSA-N
MW369.49 g/mol
LogP2.52
Rot. Bonds7

About 1-[(1Z,3E)-3-[(Z)-2-aminoethenyl]-2-[1-(4-fluorophenyl)ethenyl]-1-hydrazinylhexa-1,3,5-trienyl]piperidin-4-amine

1-[(1Z,3E)-3-[(Z)-2-aminoethenyl]-2-[1-(4-fluorophenyl)ethenyl]-1-hydrazinylhexa-1,3,5-trienyl]piperidin-4-amine (PubChem CID 89331623) has the molecular formula C21H28FN5 and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[(1Z,3E)-3-[(Z)-2-aminoethenyl]-2-[1-(4-fluorophenyl)ethenyl]-1-hydrazinylhexa-1,3,5-trienyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(1Z,3E)-3-[(Z)-2-aminoethenyl]-2-[1-(4-fluorophenyl)ethenyl]-1-hydrazinylhexa-1,3,5-trienyl]piperidin-4-amine
PubChem CID89331623
Molecular FormulaC21H28FN5
Molecular Weight369.49 g/mol
Exact Mass369.23
IUPAC Name1-[(1Z,3E)-3-[(Z)-2-aminoethenyl]-2-[1-(4-fluorophenyl)ethenyl]-1-hydrazinylhexa-1,3,5-trienyl]piperidin-4-amine
SMILESC=C/C=C(\C=C/N)C(/C(=C)c1ccc(F)cc1)=C(/NN)N1CCC(N)CC1
InChIInChI=1S/C21H28FN5/c1-3-4-17(9-12-23)20(15(2)16-5-7-18(22)8-6-16)21(26-25)27-13-10-19(24)11-14-27/h3-9,12,19,26H,1-2,10-11,13-14,23-25H2/b12-9-,17-4+,21-20-
InChIKeyVQTWLOBHRKCMPG-NSNJKCKUSA-N
XLogP2.52
TPSA93.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,3E)-3-[(Z)-2-aminoethenyl]-2-[1-(4-fluorophenyl)ethenyl]-1-hydrazinylhexa-1,3,5-trienyl]piperidin-4-amine?
The IUPAC name of 1-[(1Z,3E)-3-[(Z)-2-aminoethenyl]-2-[1-(4-fluorophenyl)ethenyl]-1-hydrazinylhexa-1,3,5-trienyl]piperidin-4-amine (CID 89331623) is 1-[(1Z,3E)-3-[(Z)-2-aminoethenyl]-2-[1-(4-fluorophenyl)ethenyl]-1-hydrazinylhexa-1,3,5-trienyl]piperidin-4-amine.
What is the SMILES notation for 1-[(1Z,3E)-3-[(Z)-2-aminoethenyl]-2-[1-(4-fluorophenyl)ethenyl]-1-hydrazinylhexa-1,3,5-trienyl]piperidin-4-amine?
The canonical SMILES for 1-[(1Z,3E)-3-[(Z)-2-aminoethenyl]-2-[1-(4-fluorophenyl)ethenyl]-1-hydrazinylhexa-1,3,5-trienyl]piperidin-4-amine is C=C/C=C(\C=C/N)C(/C(=C)c1ccc(F)cc1)=C(/NN)N1CCC(N)CC1.
What is the InChIKey of 1-[(1Z,3E)-3-[(Z)-2-aminoethenyl]-2-[1-(4-fluorophenyl)ethenyl]-1-hydrazinylhexa-1,3,5-trienyl]piperidin-4-amine?
The InChIKey is VQTWLOBHRKCMPG-NSNJKCKUSA-N. The full InChI is InChI=1S/C21H28FN5/c1-3-4-17(9-12-23)20(15(2)16-5-7-18(22)8-6-16)21(26-25)27-13-10-19(24)11-14-27/h3-9,12,19,26H,1-2,10-11,13-14,23-25H2/b12-9-,17-4+,21-20-.
What are the key properties of 1-[(1Z,3E)-3-[(Z)-2-aminoethenyl]-2-[1-(4-fluorophenyl)ethenyl]-1-hydrazinylhexa-1,3,5-trienyl]piperidin-4-amine?
1-[(1Z,3E)-3-[(Z)-2-aminoethenyl]-2-[1-(4-fluorophenyl)ethenyl]-1-hydrazinylhexa-1,3,5-trienyl]piperidin-4-amine has a molecular weight of 369.49 g/mol, XLogP of 2.52, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,3E)-3-[(Z)-2-aminoethenyl]-2-[1-(4-fluorophenyl)ethenyl]-1-hydrazinylhexa-1,3,5-trienyl]piperidin-4-amine is sourced from PubChem (CID 89331623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).