ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperidine-4-carboxylate

C17H23ClN2O4 — CID 2467455

IUPACethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)Nc2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C17H23ClN2O4/c1-3-24-17(22)12-6-8-20(9-7-12)11-16(21)19-13-4-5-15(23-2)14(18)10-13/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,19,21)
InChIKeyQLJVBVQSUMBMHD-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.56
Rot. Bonds6

About ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperidine-4-carboxylate

ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 2467455) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperidine-4-carboxylate
PubChem CID2467455
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Nameethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)Nc2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C17H23ClN2O4/c1-3-24-17(22)12-6-8-20(9-7-12)11-16(21)19-13-4-5-15(23-2)14(18)10-13/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,19,21)
InChIKeyQLJVBVQSUMBMHD-UHFFFAOYSA-N
XLogP2.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperidine-4-carboxylate (CID 2467455) is ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)Nc2ccc(OC)c(Cl)c2)CC1.
What is the InChIKey of ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is QLJVBVQSUMBMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-3-24-17(22)12-6-8-20(9-7-12)11-16(21)19-13-4-5-15(23-2)14(18)10-13/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,19,21).
What are the key properties of ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 354.83 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 2467455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).