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

C18H27N2O4+ — CID 8931548

IUPACethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(OCC)cc2)CC1
InChIInChI=1S/C18H26N2O4/c1-3-23-16-7-5-15(6-8-16)19-17(21)13-20-11-9-14(10-12-20)18(22)24-4-2/h5-8,14H,3-4,9-13H2,1-2H3,(H,19,21)/p+1
InChIKeyWTAMAHUJWAYJQO-UHFFFAOYSA-O
MW335.42 g/mol
LogP0.88
Rot. Bonds7

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

ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8931548) has the molecular formula C18H27N2O4+ and a molecular weight of 335.42 g/mol. Its IUPAC name is ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8931548
Molecular FormulaC18H27N2O4+
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Nameethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(OCC)cc2)CC1
InChIInChI=1S/C18H26N2O4/c1-3-23-16-7-5-15(6-8-16)19-17(21)13-20-11-9-14(10-12-20)18(22)24-4-2/h5-8,14H,3-4,9-13H2,1-2H3,(H,19,21)/p+1
InChIKeyWTAMAHUJWAYJQO-UHFFFAOYSA-O
XLogP0.88
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530759
ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931490
ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
CID 8773037
ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8931570
N-(4-ethoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide
CID 8896631
ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931614
[2-(4-ethoxyanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717429
N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8995685
ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931419
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 8019701
methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742588

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8931548) is ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(OCC)cc2)CC1.
What is the InChIKey of ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is WTAMAHUJWAYJQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N2O4/c1-3-23-16-7-5-15(6-8-16)19-17(21)13-20-11-9-14(10-12-20)18(22)24-4-2/h5-8,14H,3-4,9-13H2,1-2H3,(H,19,21)/p+1.
What are the key properties of ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 335.42 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8931548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).