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

C26H25ClN2O3 — CID 15993066

IUPAC4-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)piperazine-2,5-dione
SMILESCOc1ccc(C2C(=O)N(CCc3ccccc3)CC(=O)N2Cc2ccccc2Cl)cc1
InChIInChI=1S/C26H25ClN2O3/c1-32-22-13-11-20(12-14-22)25-26(31)28(16-15-19-7-3-2-4-8-19)18-24(30)29(25)17-21-9-5-6-10-23(21)27/h2-14,25H,15-18H2,1H3
InChIKeyTXHRYCXQHISGDF-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.50
Rot. Bonds7

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

4-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)piperazine-2,5-dione (PubChem CID 15993066) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)piperazine-2,5-dione
PubChem CID15993066
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Name4-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)piperazine-2,5-dione
SMILESCOc1ccc(C2C(=O)N(CCc3ccccc3)CC(=O)N2Cc2ccccc2Cl)cc1
InChIInChI=1S/C26H25ClN2O3/c1-32-22-13-11-20(12-14-22)25-26(31)28(16-15-19-7-3-2-4-8-19)18-24(30)29(25)17-21-9-5-6-10-23(21)27/h2-14,25H,15-18H2,1H3
InChIKeyTXHRYCXQHISGDF-UHFFFAOYSA-N
XLogP4.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 165423143
(2S)-2-(4-methoxyphenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 720979
(3R)-3-methyl-1-(2-phenylethyl)-4-(3-phenylpropyl)piperazine-2,5-dione
CID 165419017
N-[(3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
CID 42394735
(3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione
CID 92695696
4-[(2-chlorophenyl)methyl]-1-(4-methylcyclohexyl)-3-(4-methylphenyl)piperazine-2,5-dione
CID 5052506
2-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3522163
(4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014590
3-benzyl-4-[(4-methoxyphenyl)methyl]-1-methylpiperazine-2,5-dione
CID 171320911
(3R)-4-[(2-chlorophenyl)methyl]-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-methylphenyl)piperazine-2,5-dione
CID 99752023
(3S)-3-methyl-4-(4-methylpent-3-enyl)-1-(2-phenylethyl)piperazine-2,5-dione
CID 165428608
4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione
CID 20967668

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)piperazine-2,5-dione?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)piperazine-2,5-dione (CID 15993066) is 4-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)piperazine-2,5-dione.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)piperazine-2,5-dione?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)piperazine-2,5-dione is COc1ccc(C2C(=O)N(CCc3ccccc3)CC(=O)N2Cc2ccccc2Cl)cc1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)piperazine-2,5-dione?
The InChIKey is TXHRYCXQHISGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-32-22-13-11-20(12-14-22)25-26(31)28(16-15-19-7-3-2-4-8-19)18-24(30)29(25)17-21-9-5-6-10-23(21)27/h2-14,25H,15-18H2,1H3.
What are the key properties of 4-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)piperazine-2,5-dione?
4-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)piperazine-2,5-dione has a molecular weight of 448.95 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)piperazine-2,5-dione is sourced from PubChem (CID 15993066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).