1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)piperazine-2,5-dione

C26H36N2O2 — CID 5166783

IUPAC1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)piperazine-2,5-dione
SMILESCc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2CCC2=CCCCC2)cc1
InChIInChI=1S/C26H36N2O2/c1-20-13-15-22(16-14-20)25-26(30)28(23-11-7-2-3-8-12-23)19-24(29)27(25)18-17-21-9-5-4-6-10-21/h9,13-16,23,25H,2-8,10-12,17-19H2,1H3
InChIKeyDTZFEFGYRKCPMJ-UHFFFAOYSA-N
MW408.59 g/mol
LogP5.32
Rot. Bonds5

About 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)piperazine-2,5-dione

1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)piperazine-2,5-dione (PubChem CID 5166783) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)piperazine-2,5-dione
PubChem CID5166783
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)piperazine-2,5-dione
SMILESCc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2CCC2=CCCCC2)cc1
InChIInChI=1S/C26H36N2O2/c1-20-13-15-22(16-14-20)25-26(30)28(23-11-7-2-3-8-12-23)19-24(29)27(25)18-17-21-9-5-4-6-10-21/h9,13-16,23,25H,2-8,10-12,17-19H2,1H3
InChIKeyDTZFEFGYRKCPMJ-UHFFFAOYSA-N
XLogP5.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)piperazine-2,5-dione?
The IUPAC name of 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)piperazine-2,5-dione (CID 5166783) is 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)piperazine-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)piperazine-2,5-dione?
The canonical SMILES for 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)piperazine-2,5-dione is Cc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2CCC2=CCCCC2)cc1.
What is the InChIKey of 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)piperazine-2,5-dione?
The InChIKey is DTZFEFGYRKCPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-20-13-15-22(16-14-20)25-26(30)28(23-11-7-2-3-8-12-23)19-24(29)27(25)18-17-21-9-5-4-6-10-21/h9,13-16,23,25H,2-8,10-12,17-19H2,1H3.
What are the key properties of 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)piperazine-2,5-dione?
1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)piperazine-2,5-dione has a molecular weight of 408.59 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)piperazine-2,5-dione is sourced from PubChem (CID 5166783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).