1-(3-phenylprop-2-ynyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine

C28H40N2 — CID 3051281

IUPAC1-(3-phenylprop-2-ynyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine
SMILESCC(C)=CCCC(C)=CCCC(C)=CCN1CCN(CC#Cc2ccccc2)CC1
InChIInChI=1S/C28H40N2/c1-25(2)11-8-12-26(3)13-9-14-27(4)18-20-30-23-21-29(22-24-30)19-10-17-28-15-6-5-7-16-28/h5-7,11,13,15-16,18H,8-9,12,14,19-24H2,1-4H3
InChIKeyWASWCSHWRZJCFW-UHFFFAOYSA-N
MW404.64 g/mol
LogP6.07
Rot. Bonds9

About 1-(3-phenylprop-2-ynyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine

1-(3-phenylprop-2-ynyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine (PubChem CID 3051281) has the molecular formula C28H40N2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 1-(3-phenylprop-2-ynyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine.

Molecular Properties

Compound Name1-(3-phenylprop-2-ynyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine
PubChem CID3051281
Molecular FormulaC28H40N2
Molecular Weight404.64 g/mol
Exact Mass404.32
IUPAC Name1-(3-phenylprop-2-ynyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine
SMILESCC(C)=CCCC(C)=CCCC(C)=CCN1CCN(CC#Cc2ccccc2)CC1
InChIInChI=1S/C28H40N2/c1-25(2)11-8-12-26(3)13-9-14-27(4)18-20-30-23-21-29(22-24-30)19-10-17-28-15-6-5-7-16-28/h5-7,11,13,15-16,18H,8-9,12,14,19-24H2,1-4H3
InChIKeyWASWCSHWRZJCFW-UHFFFAOYSA-N
XLogP6.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-4-methyl-piperazine
CID 763557
1-(3-Phenyl-2-propyn-1-yl)piperidine
CID 200711
1-Methyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperazine
CID 10215178
N,N-dimethyl-1-[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine
CID 10236303
1-(3-Phenylprop-2-yn-1-yl)piperidine hydrochloride
CID 2827420
1-Methyl-4-(2-methyl-3-phenyl-2-propen-1-yl)piperazine
CID 2058153
Pimetine
CID 21091
N,N-Diethyl-3-phenyl-2-propyn-1-amine
CID 123402
1-Cinnamylpiperazine
CID 726896
Methyl(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine
CID 12284266
1-Ethyl-4-(2-methyl-3-phenyl-2-propen-1-yl)piperazine
CID 783155
1-Ethyl-4-(4-phenylbutan-2-yl)piperazine
CID 2846301

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylprop-2-ynyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine?
The IUPAC name of 1-(3-phenylprop-2-ynyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine (CID 3051281) is 1-(3-phenylprop-2-ynyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine.
What is the SMILES notation for 1-(3-phenylprop-2-ynyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine?
The canonical SMILES for 1-(3-phenylprop-2-ynyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine is CC(C)=CCCC(C)=CCCC(C)=CCN1CCN(CC#Cc2ccccc2)CC1.
What is the InChIKey of 1-(3-phenylprop-2-ynyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine?
The InChIKey is WASWCSHWRZJCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2/c1-25(2)11-8-12-26(3)13-9-14-27(4)18-20-30-23-21-29(22-24-30)19-10-17-28-15-6-5-7-16-28/h5-7,11,13,15-16,18H,8-9,12,14,19-24H2,1-4H3.
What are the key properties of 1-(3-phenylprop-2-ynyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine?
1-(3-phenylprop-2-ynyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine has a molecular weight of 404.64 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-ynyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine is sourced from PubChem (CID 3051281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).