1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine

C21H32N2 — CID 1375631

IUPAC1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine
SMILESCC1=C(CCN2CCN(c3ccccc3)CC2)C(C)(C)CCC1
InChIInChI=1S/C21H32N2/c1-18-8-7-12-21(2,3)20(18)11-13-22-14-16-23(17-15-22)19-9-5-4-6-10-19/h4-6,9-10H,7-8,11-17H2,1-3H3
InChIKeyJGABPTPSCQTIIC-UHFFFAOYSA-N
MW312.50 g/mol
LogP4.73
Rot. Bonds4

About 1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine

1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine (PubChem CID 1375631) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine
PubChem CID1375631
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine
SMILESCC1=C(CCN2CCN(c3ccccc3)CC2)C(C)(C)CCC1
InChIInChI=1S/C21H32N2/c1-18-8-7-12-21(2,3)20(18)11-13-22-14-16-23(17-15-22)19-9-5-4-6-10-19/h4-6,9-10H,7-8,11-17H2,1-3H3
InChIKeyJGABPTPSCQTIIC-UHFFFAOYSA-N
XLogP4.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine
CID 23855023
4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one
CID 118757422
[3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]benzene
CID 173380265
1-[2-(4-methyl-3-propylphenyl)ethyl]-4-phenylpiperazine
CID 44555266
1-[2-(3-methyl-2H-pyrrol-5-yl)ethyl]-4-phenylpiperazine
CID 156720232
2-(oxan-4-yl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
CID 162628784
1-[2-(2,5-dichlorophenyl)ethyl]-4-phenylpiperazine
CID 70247094
4-[2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine
CID 91828439
1-phenyl-4-[2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]piperazine
CID 139017912
1-(2-methylsulfonylethyl)-4-phenylpiperazine
CID 70946596
ethane;N-[2-(4-phenylpiperazin-1-yl)ethyl]methanimine
CID 91214897
1-phenyl-4-(3,3,3-trifluoropropyl)piperazine
CID 141293309

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine?
The IUPAC name of 1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine (CID 1375631) is 1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine?
The canonical SMILES for 1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine is CC1=C(CCN2CCN(c3ccccc3)CC2)C(C)(C)CCC1.
What is the InChIKey of 1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine?
The InChIKey is JGABPTPSCQTIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2/c1-18-8-7-12-21(2,3)20(18)11-13-22-14-16-23(17-15-22)19-9-5-4-6-10-19/h4-6,9-10H,7-8,11-17H2,1-3H3.
What are the key properties of 1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine?
1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine has a molecular weight of 312.50 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine is sourced from PubChem (CID 1375631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).