phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C26H28N2O5 — CID 22782224

IUPACphenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCC1CCC(NC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)C2=O)CC1
InChIInChI=1S/C26H28N2O5/c1-17-7-11-20(12-8-17)27-22-15-24(30)28(25(22)31)21-13-9-19(10-14-21)26(32)33-16-23(29)18-5-3-2-4-6-18/h2-6,9-10,13-14,17,20,22,27H,7-8,11-12,15-16H2,1H3
InChIKeyFMCZFBRQPHCKFV-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.53
Rot. Bonds7

About phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 22782224) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namephenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID22782224
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Namephenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCC1CCC(NC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)C2=O)CC1
InChIInChI=1S/C26H28N2O5/c1-17-7-11-20(12-8-17)27-22-15-24(30)28(25(22)31)21-13-9-19(10-14-21)26(32)33-16-23(29)18-5-3-2-4-6-18/h2-6,9-10,13-14,17,20,22,27H,7-8,11-12,15-16H2,1H3
InChIKeyFMCZFBRQPHCKFV-UHFFFAOYSA-N
XLogP3.53
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23096155
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170123
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097666
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099454
3-[(4-methylcyclohexyl)amino]-1-[4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl]pyrrolidine-2,5-dione
CID 3135056
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168459
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23101424
phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782364
phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 22781859
(3R)-3-(cyclopropylamino)-1-phenylpyrrolidine-2,5-dione
CID 6543666
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167225
phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
CID 21168678

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 22782224) is phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CC1CCC(NC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)C2=O)CC1.
What is the InChIKey of phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is FMCZFBRQPHCKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-17-7-11-20(12-8-17)27-22-15-24(30)28(25(22)31)21-13-9-19(10-14-21)26(32)33-16-23(29)18-5-3-2-4-6-18/h2-6,9-10,13-14,17,20,22,27H,7-8,11-12,15-16H2,1H3.
What are the key properties of phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 448.52 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 22782224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).