4-[(2-chlorophenyl)methyl]-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione

C25H29ClN2O2 — CID 5052506

IUPAC4-[(2-chlorophenyl)methyl]-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione
SMILESCc1ccc(C2C(=O)N(C3CCC(C)CC3)CC(=O)N2Cc2ccccc2Cl)cc1
InChIInChI=1S/C25H29ClN2O2/c1-17-7-11-19(12-8-17)24-25(30)27(21-13-9-18(2)10-14-21)16-23(29)28(24)15-20-5-3-4-6-22(20)26/h3-8,11-12,18,21,24H,9-10,13-16H2,1-2H3
InChIKeyRPDLMUVIGZMZAW-UHFFFAOYSA-N
MW424.97 g/mol
LogP5.14
Rot. Bonds4

About 4-[(2-chlorophenyl)methyl]-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione

4-[(2-chlorophenyl)methyl]-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione (PubChem CID 5052506) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione
PubChem CID5052506
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name4-[(2-chlorophenyl)methyl]-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione
SMILESCc1ccc(C2C(=O)N(C3CCC(C)CC3)CC(=O)N2Cc2ccccc2Cl)cc1
InChIInChI=1S/C25H29ClN2O2/c1-17-7-11-19(12-8-17)24-25(30)27(21-13-9-18(2)10-14-21)16-23(29)28(24)15-20-5-3-4-6-22(20)26/h3-8,11-12,18,21,24H,9-10,13-16H2,1-2H3
InChIKeyRPDLMUVIGZMZAW-UHFFFAOYSA-N
XLogP5.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione (CID 5052506) is 4-[(2-chlorophenyl)methyl]-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione is Cc1ccc(C2C(=O)N(C3CCC(C)CC3)CC(=O)N2Cc2ccccc2Cl)cc1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione?
The InChIKey is RPDLMUVIGZMZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c1-17-7-11-19(12-8-17)24-25(30)27(21-13-9-18(2)10-14-21)16-23(29)28(24)15-20-5-3-4-6-22(20)26/h3-8,11-12,18,21,24H,9-10,13-16H2,1-2H3.
What are the key properties of 4-[(2-chlorophenyl)methyl]-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione?
4-[(2-chlorophenyl)methyl]-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione has a molecular weight of 424.97 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione is sourced from PubChem (CID 5052506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).