4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione

C27H34N2O3 — CID 20967723

IUPAC4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione
SMILESCCCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C27H34N2O3/c1-2-3-18-32-24-16-14-22(15-17-24)26-27(31)28(23-12-8-5-9-13-23)20-25(30)29(26)19-21-10-6-4-7-11-21/h4,6-7,10-11,14-17,23,26H,2-3,5,8-9,12-13,18-20H2,1H3
InChIKeyXNLLWIPTUPJKKI-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.11
Rot. Bonds8

About 4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione

4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione (PubChem CID 20967723) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione.

Molecular Properties

Compound Name4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione
PubChem CID20967723
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione
SMILESCCCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C27H34N2O3/c1-2-3-18-32-24-16-14-22(15-17-24)26-27(31)28(23-12-8-5-9-13-23)20-25(30)29(26)19-21-10-6-4-7-11-21/h4,6-7,10-11,14-17,23,26H,2-3,5,8-9,12-13,18-20H2,1H3
InChIKeyXNLLWIPTUPJKKI-UHFFFAOYSA-N
XLogP5.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
CID 92695767
(3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione
CID 92695775
(3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione
CID 92695766
1-cycloheptyl-3-(4-methylphenyl)-4-(2-phenylethyl)piperazine-2,5-dione
CID 5156578
4-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-(4-fluorophenyl)piperazine-2,5-dione
CID 4079089
1-cycloheptyl-4-(3-ethoxypropyl)-3-(4-methylphenyl)piperazine-2,5-dione
CID 20967663
(3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione
CID 92695696
1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione
CID 15991830
1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione
CID 3255295
4-[(2-chlorophenyl)methyl]-1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)piperazine-2,5-dione
CID 20967668
3-(4-fluorophenyl)-1-(4-methylcyclohexyl)-4-(2-phenylethyl)piperazine-2,5-dione
CID 15995944
4-butan-2-yl-1-cyclohexyl-3-(4-methoxyphenyl)piperazine-2,5-dione
CID 4536931

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione?
The IUPAC name of 4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione (CID 20967723) is 4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione.
What is the SMILES notation for 4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione?
The canonical SMILES for 4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione is CCCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione?
The InChIKey is XNLLWIPTUPJKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-2-3-18-32-24-16-14-22(15-17-24)26-27(31)28(23-12-8-5-9-13-23)20-25(30)29(26)19-21-10-6-4-7-11-21/h4,6-7,10-11,14-17,23,26H,2-3,5,8-9,12-13,18-20H2,1H3.
What are the key properties of 4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione?
4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione has a molecular weight of 434.58 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione is sourced from PubChem (CID 20967723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).