4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione

C27H33ClN2O4 — CID 20967668

IUPAC4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione
SMILESCCOc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccccc2Cl)cc1OC
InChIInChI=1S/C27H33ClN2O4/c1-3-34-23-15-14-19(16-24(23)33-2)26-27(32)29(21-11-6-4-5-7-12-21)18-25(31)30(26)17-20-10-8-9-13-22(20)28/h8-10,13-16,21,26H,3-7,11-12,17-18H2,1-2H3
InChIKeyQXWLUYYOITZOFJ-UHFFFAOYSA-N
MW485.02 g/mol
LogP5.38
Rot. Bonds7

About 4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione

4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione (PubChem CID 20967668) has the molecular formula C27H33ClN2O4 and a molecular weight of 485.02 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione
PubChem CID20967668
Molecular FormulaC27H33ClN2O4
Molecular Weight485.02 g/mol
Exact Mass484.21
IUPAC Name4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione
SMILESCCOc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccccc2Cl)cc1OC
InChIInChI=1S/C27H33ClN2O4/c1-3-34-23-15-14-19(16-24(23)33-2)26-27(32)29(21-11-6-4-5-7-12-21)18-25(31)30(26)17-20-10-8-9-13-22(20)28/h8-10,13-16,21,26H,3-7,11-12,17-18H2,1-2H3
InChIKeyQXWLUYYOITZOFJ-UHFFFAOYSA-N
XLogP5.38
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.02
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione (CID 20967668) is 4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione is CCOc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccccc2Cl)cc1OC.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione?
The InChIKey is QXWLUYYOITZOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O4/c1-3-34-23-15-14-19(16-24(23)33-2)26-27(32)29(21-11-6-4-5-7-12-21)18-25(31)30(26)17-20-10-8-9-13-22(20)28/h8-10,13-16,21,26H,3-7,11-12,17-18H2,1-2H3.
What are the key properties of 4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione?
4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione has a molecular weight of 485.02 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione is sourced from PubChem (CID 20967668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).