1-[4-(3-ethylphenyl)but-1-en-2-yl]-4-[(2E,4E,6E)-3-fluoronona-2,4,6-trien-4-yl]piperazine

C25H35FN2 — CID 155454859

IUPAC1-[4-(3-ethylphenyl)but-1-en-2-yl]-4-[(2E,4E,6E)-3-fluoronona-2,4,6-trien-4-yl]piperazine
SMILESC=C(CCc1cccc(CC)c1)N1CCN(C(=C/C=C/CC)/C(F)=C\C)CC1
InChIInChI=1S/C25H35FN2/c1-5-8-9-13-25(24(26)7-3)28-18-16-27(17-19-28)21(4)14-15-23-12-10-11-22(6-2)20-23/h7-13,20H,4-6,14-19H2,1-3H3/b9-8+,24-7+,25-13+
InChIKeyDDAODPRJDKCFFY-MWYOFLFJSA-N
MW382.57 g/mol
LogP6.04
Rot. Bonds9

About 1-[4-(3-ethylphenyl)but-1-en-2-yl]-4-[(2E,4E,6E)-3-fluoronona-2,4,6-trien-4-yl]piperazine

1-[4-(3-ethylphenyl)but-1-en-2-yl]-4-[(2E,4E,6E)-3-fluoronona-2,4,6-trien-4-yl]piperazine (PubChem CID 155454859) has the molecular formula C25H35FN2 and a molecular weight of 382.57 g/mol. Its IUPAC name is 1-[4-(3-ethylphenyl)but-1-en-2-yl]-4-[(2E,4E,6E)-3-fluoronona-2,4,6-trien-4-yl]piperazine.

Molecular Properties

Compound Name1-[4-(3-ethylphenyl)but-1-en-2-yl]-4-[(2E,4E,6E)-3-fluoronona-2,4,6-trien-4-yl]piperazine
PubChem CID155454859
Molecular FormulaC25H35FN2
Molecular Weight382.57 g/mol
Exact Mass382.28
IUPAC Name1-[4-(3-ethylphenyl)but-1-en-2-yl]-4-[(2E,4E,6E)-3-fluoronona-2,4,6-trien-4-yl]piperazine
SMILESC=C(CCc1cccc(CC)c1)N1CCN(C(=C/C=C/CC)/C(F)=C\C)CC1
InChIInChI=1S/C25H35FN2/c1-5-8-9-13-25(24(26)7-3)28-18-16-27(17-19-28)21(4)14-15-23-12-10-11-22(6-2)20-23/h7-13,20H,4-6,14-19H2,1-3H3/b9-8+,24-7+,25-13+
InChIKeyDDAODPRJDKCFFY-MWYOFLFJSA-N
XLogP6.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethylphenyl)but-1-en-2-yl]-4-[(2E,4E,6E)-3-fluoronona-2,4,6-trien-4-yl]piperazine?
The IUPAC name of 1-[4-(3-ethylphenyl)but-1-en-2-yl]-4-[(2E,4E,6E)-3-fluoronona-2,4,6-trien-4-yl]piperazine (CID 155454859) is 1-[4-(3-ethylphenyl)but-1-en-2-yl]-4-[(2E,4E,6E)-3-fluoronona-2,4,6-trien-4-yl]piperazine.
What is the SMILES notation for 1-[4-(3-ethylphenyl)but-1-en-2-yl]-4-[(2E,4E,6E)-3-fluoronona-2,4,6-trien-4-yl]piperazine?
The canonical SMILES for 1-[4-(3-ethylphenyl)but-1-en-2-yl]-4-[(2E,4E,6E)-3-fluoronona-2,4,6-trien-4-yl]piperazine is C=C(CCc1cccc(CC)c1)N1CCN(C(=C/C=C/CC)/C(F)=C\C)CC1.
What is the InChIKey of 1-[4-(3-ethylphenyl)but-1-en-2-yl]-4-[(2E,4E,6E)-3-fluoronona-2,4,6-trien-4-yl]piperazine?
The InChIKey is DDAODPRJDKCFFY-MWYOFLFJSA-N. The full InChI is InChI=1S/C25H35FN2/c1-5-8-9-13-25(24(26)7-3)28-18-16-27(17-19-28)21(4)14-15-23-12-10-11-22(6-2)20-23/h7-13,20H,4-6,14-19H2,1-3H3/b9-8+,24-7+,25-13+.
What are the key properties of 1-[4-(3-ethylphenyl)but-1-en-2-yl]-4-[(2E,4E,6E)-3-fluoronona-2,4,6-trien-4-yl]piperazine?
1-[4-(3-ethylphenyl)but-1-en-2-yl]-4-[(2E,4E,6E)-3-fluoronona-2,4,6-trien-4-yl]piperazine has a molecular weight of 382.57 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethylphenyl)but-1-en-2-yl]-4-[(2E,4E,6E)-3-fluoronona-2,4,6-trien-4-yl]piperazine is sourced from PubChem (CID 155454859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).