ethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate

C20H27ClN4O4 — CID 108531749

IUPACethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C20H27ClN4O4/c1-2-29-20(28)25-8-6-16(7-9-25)22-18(26)19(27)24-12-10-23(11-13-24)17-5-3-4-15(21)14-17/h3-5,14,16H,2,6-13H2,1H3,(H,22,26)
InChIKeyYUGAMGGEAFMDKI-UHFFFAOYSA-N
MW422.91 g/mol
LogP1.73
Rot. Bonds3

About ethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate (PubChem CID 108531749) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate
PubChem CID108531749
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Nameethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C20H27ClN4O4/c1-2-29-20(28)25-8-6-16(7-9-25)22-18(26)19(27)24-12-10-23(11-13-24)17-5-3-4-15(21)14-17/h3-5,14,16H,2,6-13H2,1H3,(H,22,26)
InChIKeyYUGAMGGEAFMDKI-UHFFFAOYSA-N
XLogP1.73
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 51.73
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

ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl 4-[(3-chlorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 17423931
N-cyclopentyl-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108506027
ethyl 4-[3-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate
CID 173102328
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
ethyl 4-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 55575078
ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108524123
ethyl 4-[1-(3-chlorophenyl)ethylcarbamoylamino]piperidine-1-carboxylate
CID 55457285
ethyl 4-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531047
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329740
ethyl 4-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327797
ethyl 1-[1-(3-chlorophenyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 17152941

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate (CID 108531749) is ethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of ethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate?
The InChIKey is YUGAMGGEAFMDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O4/c1-2-29-20(28)25-8-6-16(7-9-25)22-18(26)19(27)24-12-10-23(11-13-24)17-5-3-4-15(21)14-17/h3-5,14,16H,2,6-13H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate has a molecular weight of 422.91 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108531749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).