[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

C23H26N2O5 — CID 8581441

IUPAC[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(OCCNC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c(C)c1
InChIInChI=1S/C23H26N2O5/c1-16-5-10-20(17(2)14-16)29-13-11-24-21(26)15-30-23(28)18-6-8-19(9-7-18)25-12-3-4-22(25)27/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,24,26)
InChIKeyZSYUPTADJHICLE-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.78
Rot. Bonds8

About [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8581441) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8581441
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(OCCNC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c(C)c1
InChIInChI=1S/C23H26N2O5/c1-16-5-10-20(17(2)14-16)29-13-11-24-21(26)15-30-23(28)18-6-8-19(9-7-18)25-12-3-4-22(25)27/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,24,26)
InChIKeyZSYUPTADJHICLE-UHFFFAOYSA-N
XLogP2.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8581429
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 2127028
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate
CID 9201972
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8653004
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079295
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728487
2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404577
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952856
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate
CID 27717588
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 9203133
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3,4-dimethoxybenzoate
CID 8649056
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 9009190

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 8581441) is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is Cc1ccc(OCCNC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c(C)c1.
What is the InChIKey of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is ZSYUPTADJHICLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-16-5-10-20(17(2)14-16)29-13-11-24-21(26)15-30-23(28)18-6-8-19(9-7-18)25-12-3-4-22(25)27/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,24,26).
What are the key properties of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 410.47 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8581441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).