ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate

C15H18ClN3O4 — CID 108500387

IUPACethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C15H18ClN3O4/c1-2-23-15(22)19-9-7-18(8-10-19)14(21)13(20)17-12-6-4-3-5-11(12)16/h3-6H,2,7-10H2,1H3,(H,17,20)
InChIKeyKNSZKPUTQPGOOR-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.58
Rot. Bonds2

About ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate

ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate (PubChem CID 108500387) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
PubChem CID108500387
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Nameethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C15H18ClN3O4/c1-2-23-15(22)19-9-7-18(8-10-19)14(21)13(20)17-12-6-4-3-5-11(12)16/h3-6H,2,7-10H2,1H3,(H,17,20)
InChIKeyKNSZKPUTQPGOOR-UHFFFAOYSA-N
XLogP1.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.58
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 4-[2-(2,4-dichloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108502954
ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 46631043
ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate
CID 9038050
2-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-2-oxoacetamide
CID 44892193
ethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108531030
ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
ethyl 4-[[3-(2-chloroanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 109028946
ethyl 4-[6-[(2-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352823
N-(2-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902668
2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide
CID 47335495
ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029198
ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504290

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate (CID 108500387) is ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate?
The InChIKey is KNSZKPUTQPGOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c1-2-23-15(22)19-9-7-18(8-10-19)14(21)13(20)17-12-6-4-3-5-11(12)16/h3-6H,2,7-10H2,1H3,(H,17,20).
What are the key properties of ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate?
ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate has a molecular weight of 339.78 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 108500387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).