methyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate

C25H31ClN2O5 — CID 145414785

IUPACmethyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate
SMILESCOC(=O)C1CC(NC(=O)COc2ccc(C)cc2)CCN1CCCOc1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN2O5/c1-18-4-8-22(9-5-18)33-17-24(29)27-20-12-14-28(23(16-20)25(30)31-2)13-3-15-32-21-10-6-19(26)7-11-21/h4-11,20,23H,3,12-17H2,1-2H3,(H,27,29)
InChIKeyUEPCGZBBZJVPBK-UHFFFAOYSA-N
MW474.99 g/mol
LogP3.62
Rot. Bonds10

About methyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate

methyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate (PubChem CID 145414785) has the molecular formula C25H31ClN2O5 and a molecular weight of 474.99 g/mol. Its IUPAC name is methyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate
PubChem CID145414785
Molecular FormulaC25H31ClN2O5
Molecular Weight474.99 g/mol
Exact Mass474.19
IUPAC Namemethyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate
SMILESCOC(=O)C1CC(NC(=O)COc2ccc(C)cc2)CCN1CCCOc1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN2O5/c1-18-4-8-22(9-5-18)33-17-24(29)27-20-12-14-28(23(16-20)25(30)31-2)13-3-15-32-21-10-6-19(26)7-11-21/h4-11,20,23H,3,12-17H2,1-2H3,(H,27,29)
InChIKeyUEPCGZBBZJVPBK-UHFFFAOYSA-N
XLogP3.62
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate (CID 145414785) is methyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate is COC(=O)C1CC(NC(=O)COc2ccc(C)cc2)CCN1CCCOc1ccc(Cl)cc1.
What is the InChIKey of methyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate?
The InChIKey is UEPCGZBBZJVPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O5/c1-18-4-8-22(9-5-18)33-17-24(29)27-20-12-14-28(23(16-20)25(30)31-2)13-3-15-32-21-10-6-19(26)7-11-21/h4-11,20,23H,3,12-17H2,1-2H3,(H,27,29).
What are the key properties of methyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate?
methyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate has a molecular weight of 474.99 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate is sourced from PubChem (CID 145414785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).