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

C21H23ClN2O3 — CID 42682810

IUPACmethyl 4-[[4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(c3ccc(C)c(Cl)c3)C(=O)C2C)cc1
InChIInChI=1S/C21H23ClN2O3/c1-14-4-9-18(12-19(14)22)24-11-10-23(15(2)20(24)25)13-16-5-7-17(8-6-16)21(26)27-3/h4-9,12,15H,10-11,13H2,1-3H3
InChIKeyLCZKJKVQPCWJCY-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.67
Rot. Bonds4

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

methyl 4-[[4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate (PubChem CID 42682810) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is methyl 4-[[4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
PubChem CID42682810
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Namemethyl 4-[[4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(c3ccc(C)c(Cl)c3)C(=O)C2C)cc1
InChIInChI=1S/C21H23ClN2O3/c1-14-4-9-18(12-19(14)22)24-11-10-23(15(2)20(24)25)13-16-5-7-17(8-6-16)21(26)27-3/h4-9,12,15H,10-11,13H2,1-3H3
InChIKeyLCZKJKVQPCWJCY-UHFFFAOYSA-N
XLogP3.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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-(4-ethylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 42847260
(3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
CID 93321187
(3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one
CID 93321550
1-(3-fluoro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 24716309
1-(3-chloro-4-methylphenyl)-4-(4-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036453
(3R)-1-(3-chloro-4-methylphenyl)-3-methyl-4-propanoylpiperazin-2-one
CID 93321640
(3R)-1-(3,4-dichlorophenyl)-3-methyl-4-[(2-methylphenyl)methyl]piperazin-2-one
CID 93321351
(4-methoxycarbonylphenyl) (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056794
4-benzyl-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 24715820
ethyl 2-[(2R)-4-(3,4-dimethylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate
CID 93319686

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate (CID 42682810) is methyl 4-[[4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(c3ccc(C)c(Cl)c3)C(=O)C2C)cc1.
What is the InChIKey of methyl 4-[[4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate?
The InChIKey is LCZKJKVQPCWJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-14-4-9-18(12-19(14)22)24-11-10-23(15(2)20(24)25)13-16-5-7-17(8-6-16)21(26)27-3/h4-9,12,15H,10-11,13H2,1-3H3.
What are the key properties of methyl 4-[[4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate?
methyl 4-[[4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate has a molecular weight of 386.88 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 42682810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).