ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate

C18H27N2O5+ — CID 8931419

IUPACethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)Nc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C18H26N2O5/c1-4-25-18(22)13-7-9-20(10-8-13)12-17(21)19-15-11-14(23-2)5-6-16(15)24-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,19,21)/p+1
InChIKeyXNYBKUDDRKCWQU-UHFFFAOYSA-O
MW351.42 g/mol
LogP0.50
Rot. Bonds7

About ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8931419) has the molecular formula C18H27N2O5+ and a molecular weight of 351.42 g/mol. Its IUPAC name is ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8931419
Molecular FormulaC18H27N2O5+
Molecular Weight351.42 g/mol
Exact Mass351.19
IUPAC Nameethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)Nc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C18H26N2O5/c1-4-25-18(22)13-7-9-20(10-8-13)12-17(21)19-15-11-14(23-2)5-6-16(15)24-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,19,21)/p+1
InChIKeyXNYBKUDDRKCWQU-UHFFFAOYSA-O
XLogP0.50
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 6945137
[2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2391445
ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931511
N-(2-methoxy-5-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8543828
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 3-(2,5-dimethoxyanilino)-3-oxopropanoate
CID 12866654
2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 2655327
ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932092
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 11930995
ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931329
ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 7194265

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8931419) is ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)Nc2cc(OC)ccc2OC)CC1.
What is the InChIKey of ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is XNYBKUDDRKCWQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N2O5/c1-4-25-18(22)13-7-9-20(10-8-13)12-17(21)19-15-11-14(23-2)5-6-16(15)24-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,19,21)/p+1.
What are the key properties of ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8931419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).