ethyl 1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidine-4-carboxylate

C21H24ClNO3 — CID 2838159

IUPACethyl 1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C21H24ClNO3/c1-2-25-21(24)17-10-12-23(13-11-17)15-16-4-3-5-20(14-16)26-19-8-6-18(22)7-9-19/h3-9,14,17H,2,10-13,15H2,1H3
InChIKeyPFPFIYWCQOWIPJ-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.91
Rot. Bonds6

About ethyl 1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 2838159) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is ethyl 1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidine-4-carboxylate
PubChem CID2838159
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Nameethyl 1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C21H24ClNO3/c1-2-25-21(24)17-10-12-23(13-11-17)15-16-4-3-5-20(14-16)26-19-8-6-18(22)7-9-19/h3-9,14,17H,2,10-13,15H2,1H3
InChIKeyPFPFIYWCQOWIPJ-UHFFFAOYSA-N
XLogP4.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidine-4-carboxylate (CID 2838159) is ethyl 1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of ethyl 1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is PFPFIYWCQOWIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-2-25-21(24)17-10-12-23(13-11-17)15-16-4-3-5-20(14-16)26-19-8-6-18(22)7-9-19/h3-9,14,17H,2,10-13,15H2,1H3.
What are the key properties of ethyl 1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 373.88 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 2838159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).