ethyl 4-[1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate

C20H26ClN3O4 — CID 24816743

IUPACethyl 4-[1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C20H26ClN3O4/c1-2-28-20(27)23-11-9-22(10-12-23)19(26)16-5-8-18(25)24(14-16)13-15-3-6-17(21)7-4-15/h3-4,6-7,16H,2,5,8-14H2,1H3
InChIKeyWRGBUVSTDOEONB-UHFFFAOYSA-N
MW407.90 g/mol
LogP2.38
Rot. Bonds4

About ethyl 4-[1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 24816743) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is ethyl 4-[1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID24816743
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Nameethyl 4-[1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C20H26ClN3O4/c1-2-28-20(27)23-11-9-22(10-12-23)19(26)16-5-8-18(25)24(14-16)13-15-3-6-17(21)7-4-15/h3-4,6-7,16H,2,5,8-14H2,1H3
InChIKeyWRGBUVSTDOEONB-UHFFFAOYSA-N
XLogP2.38
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidine-3-carboxamide;oxalic acid
CID 9551041
(1-(4-Chlorobenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 24747354
Ethyl 4-[(3-{[2-(4-chlorophenyl)ethyl]carbamoyl}piperidin-1-YL)sulfonyl]piperazine-1-carboxylate
CID 24789949
Ethyl 4-[3-[(2-chlorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
CID 24789955
1-[2-(4-Chlorophenyl)ethyl]-5-(1,2-oxazinan-2-ylcarbonyl)-2-piperidinone
CID 24790210
5-{[4-(3-Chlorobenzyl)-1-piperazinyl]carbonyl}-1-cyclopentyl-2-piperidinone
CID 24791192
1-(4-chlorobenzyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-6-oxo-3-piperidinecarboxamide
CID 24817174
N-[1-(4-chlorobenzyl)-3-piperidyl]-3-(2-ketopiperidino)propionamide
CID 24817686
1-(4-Chlorobenzyl)-5-[(4-methyl-1-piperidinyl)carbonyl]-2-piperidinone
CID 24817781
1-[4-[(4-Chlorophenyl)methyl-methylamino]butyl]piperidin-2-one
CID 134150162
1-[4-(4-Chlorobenzyl)piperazin-1-yl]-3-methylbutan-1-one
CID 742521
1-(4-Chlorobenzyl)-5-(4-morpholinylcarbonyl)-2-piperidinone
CID 24790326

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate (CID 24816743) is ethyl 4-[1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of ethyl 4-[1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is WRGBUVSTDOEONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-2-28-20(27)23-11-9-22(10-12-23)19(26)16-5-8-18(25)24(14-16)13-15-3-6-17(21)7-4-15/h3-4,6-7,16H,2,5,8-14H2,1H3.
What are the key properties of ethyl 4-[1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 407.90 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 24816743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).