ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate

C17H24ClN3O3 — CID 8931888

IUPACethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2c(C)cc(C)cc2Cl)CC1
InChIInChI=1S/C17H24ClN3O3/c1-4-24-17(23)21-7-5-20(6-8-21)11-15(22)19-16-13(3)9-12(2)10-14(16)18/h9-10H,4-8,11H2,1-3H3,(H,19,22)
InChIKeyMGIPIDTZBDEUTR-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.67
Rot. Bonds4

About ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 8931888) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID8931888
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Nameethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2c(C)cc(C)cc2Cl)CC1
InChIInChI=1S/C17H24ClN3O3/c1-4-24-17(23)21-7-5-20(6-8-21)11-15(22)19-16-13(3)9-12(2)10-14(16)18/h9-10H,4-8,11H2,1-3H3,(H,19,22)
InChIKeyMGIPIDTZBDEUTR-UHFFFAOYSA-N
XLogP2.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]piperazine-1-carboxylate;hydrochloride
CID 3066137
ethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate
CID 109003879
ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 16554662
N-(2-chloro-4,6-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 34733225
N-(2-chloro-4,6-dimethylphenyl)-2-(1,4-diazepan-1-yl)acetamide;hydrochloride
CID 119906736
N-(2-chloro-4,6-dimethylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8545961
ethyl 4-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8538802
N-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide
CID 113110807
2-[3-(aminomethyl)piperidin-1-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide;hydrochloride
CID 119915863
ethyl 4-[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 36800258
1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 82026146
ethyl 4-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 8932030

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate (CID 8931888) is ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)Nc2c(C)cc(C)cc2Cl)CC1.
What is the InChIKey of ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is MGIPIDTZBDEUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-4-24-17(23)21-7-5-20(6-8-21)11-15(22)19-16-13(3)9-12(2)10-14(16)18/h9-10H,4-8,11H2,1-3H3,(H,19,22).
What are the key properties of ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 8931888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).