(3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine

C23H38FN3 — CID 88576759

IUPAC(3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine
SMILESC=C(/C=C(\C)N1CCN(C(=C)/C(=C/C(F)=C(C)C)CC)CC1)NCC(C)C
InChIInChI=1S/C23H38FN3/c1-9-22(15-23(24)18(4)5)21(8)27-12-10-26(11-13-27)20(7)14-19(6)25-16-17(2)3/h14-15,17,25H,6,8-13,16H2,1-5,7H3/b20-14+,22-15+
InChIKeyJTYRZFLGCWVDIA-WOFUFUJRSA-N
MW375.58 g/mol
LogP5.38
Rot. Bonds9

About (3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine

(3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine (PubChem CID 88576759) has the molecular formula C23H38FN3 and a molecular weight of 375.58 g/mol. Its IUPAC name is (3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine
PubChem CID88576759
Molecular FormulaC23H38FN3
Molecular Weight375.58 g/mol
Exact Mass375.30
IUPAC Name(3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine
SMILESC=C(/C=C(\C)N1CCN(C(=C)/C(=C/C(F)=C(C)C)CC)CC1)NCC(C)C
InChIInChI=1S/C23H38FN3/c1-9-22(15-23(24)18(4)5)21(8)27-12-10-26(11-13-27)20(7)14-19(6)25-16-17(2)3/h14-15,17,25H,6,8-13,16H2,1-5,7H3/b20-14+,22-15+
InChIKeyJTYRZFLGCWVDIA-WOFUFUJRSA-N
XLogP5.38
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.58
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine?
The IUPAC name of (3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine (CID 88576759) is (3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine.
What is the SMILES notation for (3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine?
The canonical SMILES for (3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine is C=C(/C=C(\C)N1CCN(C(=C)/C(=C/C(F)=C(C)C)CC)CC1)NCC(C)C.
What is the InChIKey of (3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine?
The InChIKey is JTYRZFLGCWVDIA-WOFUFUJRSA-N. The full InChI is InChI=1S/C23H38FN3/c1-9-22(15-23(24)18(4)5)21(8)27-12-10-26(11-13-27)20(7)14-19(6)25-16-17(2)3/h14-15,17,25H,6,8-13,16H2,1-5,7H3/b20-14+,22-15+.
What are the key properties of (3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine?
(3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine has a molecular weight of 375.58 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine is sourced from PubChem (CID 88576759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).