ethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C18H26ClN2O3+ — CID 8931624

IUPACethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)NCCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN2O3/c1-2-24-18(23)15-8-11-21(12-9-15)13-17(22)20-10-7-14-3-5-16(19)6-4-14/h3-6,15H,2,7-13H2,1H3,(H,20,22)/p+1
InChIKeyHTLDVUPZVICDRG-UHFFFAOYSA-O
MW353.87 g/mol
LogP0.86
Rot. Bonds7

About ethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8931624) has the molecular formula C18H26ClN2O3+ and a molecular weight of 353.87 g/mol. Its IUPAC name is ethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8931624
Molecular FormulaC18H26ClN2O3+
Molecular Weight353.87 g/mol
Exact Mass353.16
IUPAC Nameethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)NCCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN2O3/c1-2-24-18(23)15-8-11-21(12-9-15)13-17(22)20-10-7-14-3-5-16(19)6-4-14/h3-6,15H,2,7-13H2,1H3,(H,20,22)/p+1
InChIKeyHTLDVUPZVICDRG-UHFFFAOYSA-O
XLogP0.86
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931583
ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931441
ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
CID 8773037
ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931614
1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8557455
ethyl 1-[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157599
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
ethyl 3-[2-(4-chlorophenyl)ethylcarbamoylamino]propanoate
CID 108892013
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937572

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8931624) is ethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)NCCc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is HTLDVUPZVICDRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25ClN2O3/c1-2-24-18(23)15-8-11-21(12-9-15)13-17(22)20-10-7-14-3-5-16(19)6-4-14/h3-6,15H,2,7-13H2,1H3,(H,20,22)/p+1.
What are the key properties of ethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 353.87 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8931624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).