ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate

C17H21ClN2O4 — CID 108504213

IUPACethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(=O)Nc2ccc(Cl)cc2C)CC1
InChIInChI=1S/C17H21ClN2O4/c1-3-24-17(23)12-6-8-20(9-7-12)16(22)15(21)19-14-5-4-13(18)10-11(14)2/h4-5,10,12H,3,6-9H2,1-2H3,(H,19,21)
InChIKeyIUAZQRGSQQMXHP-UHFFFAOYSA-N
MW352.82 g/mol
LogP2.39
Rot. Bonds3

About ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate

ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate (PubChem CID 108504213) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate
PubChem CID108504213
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Nameethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(=O)Nc2ccc(Cl)cc2C)CC1
InChIInChI=1S/C17H21ClN2O4/c1-3-24-17(23)12-6-8-20(9-7-12)16(22)15(21)19-14-5-4-13(18)10-11(14)2/h4-5,10,12H,3,6-9H2,1-2H3,(H,19,21)
InChIKeyIUAZQRGSQQMXHP-UHFFFAOYSA-N
XLogP2.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504305
ethyl 1-[(5-chloro-2-methylphenyl)carbamoyl]piperidine-4-carboxylate
CID 3754378
ethyl 1-[2-(2,6-dimethylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 44902571
ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108524123
ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504290
ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate
CID 44995824
ethyl 1-(2-anilino-2-oxoacetyl)piperidine-4-carboxylate
CID 44999677
ethyl 4-[2-(2,4-dichloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108502954
ethyl 1-[2-(2,4-dichloroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 4818406
ethyl 1-[2-oxo-2-(4-piperidin-1-ylanilino)acetyl]piperidine-4-carboxylate
CID 108504241
ethyl 1-(2-bromo-5-chlorobenzoyl)piperidine-4-carboxylate
CID 78849118
ethyl 1-[2-oxo-2-(pyridin-3-ylamino)acetyl]piperidine-4-carboxylate
CID 44902348

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate (CID 108504213) is ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(=O)Nc2ccc(Cl)cc2C)CC1.
What is the InChIKey of ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate?
The InChIKey is IUAZQRGSQQMXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-3-24-17(23)12-6-8-20(9-7-12)16(22)15(21)19-14-5-4-13(18)10-11(14)2/h4-5,10,12H,3,6-9H2,1-2H3,(H,19,21).
What are the key properties of ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate has a molecular weight of 352.82 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 108504213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).