ethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate

C17H24ClN3O3 — CID 112504722

IUPACethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC(c1ccccc1Cl)N1CCN(C)CC1
InChIInChI=1S/C17H24ClN3O3/c1-3-24-17(23)16(22)19-12-15(13-6-4-5-7-14(13)18)21-10-8-20(2)9-11-21/h4-7,15H,3,8-12H2,1-2H3,(H,19,22)
InChIKeyVKJDOTKZJVFPHQ-UHFFFAOYSA-N
MW353.85 g/mol
LogP1.31
Rot. Bonds5

About ethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate

ethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate (PubChem CID 112504722) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is ethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate
PubChem CID112504722
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Nameethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC(c1ccccc1Cl)N1CCN(C)CC1
InChIInChI=1S/C17H24ClN3O3/c1-3-24-17(23)16(22)19-12-15(13-6-4-5-7-14(13)18)21-10-8-20(2)9-11-21/h4-7,15H,3,8-12H2,1-2H3,(H,19,22)
InChIKeyVKJDOTKZJVFPHQ-UHFFFAOYSA-N
XLogP1.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 112504723
N-[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 112504694
ethyl N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]carbamate
CID 110314125
1-[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-methoxyethyl)urea
CID 110303042
ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate
CID 24638597
3-chloro-N-[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 112504717
N-[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide
CID 112504693
1-[1-(2-chlorophenyl)propyl]-4-methylpiperazine
CID 67966584
ethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate
CID 112504461
ethyl 2-[[2-(4-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]amino]-2-oxoacetate
CID 112504371
tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 58786608
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-methoxybenzamide
CID 17011529

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate (CID 112504722) is ethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate is CCOC(=O)C(=O)NCC(c1ccccc1Cl)N1CCN(C)CC1.
What is the InChIKey of ethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate?
The InChIKey is VKJDOTKZJVFPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-3-24-17(23)16(22)19-12-15(13-6-4-5-7-14(13)18)21-10-8-20(2)9-11-21/h4-7,15H,3,8-12H2,1-2H3,(H,19,22).
What are the key properties of ethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate?
ethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate has a molecular weight of 353.85 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate is sourced from PubChem (CID 112504722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).