1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione

C28H36N2O4 — CID 15991830

IUPAC1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione
SMILESCCOc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2CCc2ccccc2)cc1OC
InChIInChI=1S/C28H36N2O4/c1-3-34-24-16-15-22(19-25(24)33-2)27-28(32)30(23-13-9-4-5-10-14-23)20-26(31)29(27)18-17-21-11-7-6-8-12-21/h6-8,11-12,15-16,19,23,27H,3-5,9-10,13-14,17-18,20H2,1-2H3
InChIKeyNFBGZDLUQMWGRB-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.77
Rot. Bonds8

About 1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione

1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione (PubChem CID 15991830) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione
PubChem CID15991830
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione
SMILESCCOc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2CCc2ccccc2)cc1OC
InChIInChI=1S/C28H36N2O4/c1-3-34-24-16-15-22(19-25(24)33-2)27-28(32)30(23-13-9-4-5-10-14-23)20-26(31)29(27)18-17-21-11-7-6-8-12-21/h6-8,11-12,15-16,19,23,27H,3-5,9-10,13-14,17-18,20H2,1-2H3
InChIKeyNFBGZDLUQMWGRB-UHFFFAOYSA-N
XLogP4.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione (CID 15991830) is 1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione is CCOc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2CCc2ccccc2)cc1OC.
What is the InChIKey of 1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione?
The InChIKey is NFBGZDLUQMWGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-3-34-24-16-15-22(19-25(24)33-2)27-28(32)30(23-13-9-4-5-10-14-23)20-26(31)29(27)18-17-21-11-7-6-8-12-21/h6-8,11-12,15-16,19,23,27H,3-5,9-10,13-14,17-18,20H2,1-2H3.
What are the key properties of 1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione?
1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione has a molecular weight of 464.61 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione is sourced from PubChem (CID 15991830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).