methyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate

C22H26N2O3 — CID 42847260

IUPACmethyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
SMILESCCc1ccc(N2CCN(Cc3ccc(C(=O)OC)cc3)C(C)C2=O)cc1
InChIInChI=1S/C22H26N2O3/c1-4-17-7-11-20(12-8-17)24-14-13-23(16(2)21(24)25)15-18-5-9-19(10-6-18)22(26)27-3/h5-12,16H,4,13-15H2,1-3H3
InChIKeyJTBOEOVDRIOHJG-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.27
Rot. Bonds5

About methyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate

methyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate (PubChem CID 42847260) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
PubChem CID42847260
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namemethyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
SMILESCCc1ccc(N2CCN(Cc3ccc(C(=O)OC)cc3)C(C)C2=O)cc1
InChIInChI=1S/C22H26N2O3/c1-4-17-7-11-20(12-8-17)24-14-13-23(16(2)21(24)25)15-18-5-9-19(10-6-18)22(26)27-3/h5-12,16H,4,13-15H2,1-3H3
InChIKeyJTBOEOVDRIOHJG-UHFFFAOYSA-N
XLogP3.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[(2S)-4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 93322458
methyl 4-[[(2R)-4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 93322457
methyl 4-[[4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 42682810
4-benzyl-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 24715820
4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one
CID 46035819
4-(4-ethylphenyl)-2-methyl-3-oxo-N-propan-2-ylpiperazine-1-carboxamide
CID 24716847
methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617
(3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one
CID 93321080
1-(4-ethylphenyl)-4-(3-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036089
(3S)-1-(3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
CID 93321115
1-(3-fluorophenyl)-4-[(4-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 24715881
methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 124545764

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate (CID 42847260) is methyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate is CCc1ccc(N2CCN(Cc3ccc(C(=O)OC)cc3)C(C)C2=O)cc1.
What is the InChIKey of methyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate?
The InChIKey is JTBOEOVDRIOHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-17-7-11-20(12-8-17)24-14-13-23(16(2)21(24)25)15-18-5-9-19(10-6-18)22(26)27-3/h5-12,16H,4,13-15H2,1-3H3.
What are the key properties of methyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate?
methyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate has a molecular weight of 366.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 42847260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).