methyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate

C20H30ClNO2 — CID 145107901

IUPACmethyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N1CCCC(C)(CCCc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H30ClNO2/c1-19(2,18(23)24-4)22-14-6-13-20(3,15-22)12-5-7-16-8-10-17(21)11-9-16/h8-11H,5-7,12-15H2,1-4H3
InChIKeyUPSAKAFECQNMEN-UHFFFAOYSA-N
MW351.92 g/mol
LogP4.72
Rot. Bonds6

About methyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate

methyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate (PubChem CID 145107901) has the molecular formula C20H30ClNO2 and a molecular weight of 351.92 g/mol. Its IUPAC name is methyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate
PubChem CID145107901
Molecular FormulaC20H30ClNO2
Molecular Weight351.92 g/mol
Exact Mass351.20
IUPAC Namemethyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N1CCCC(C)(CCCc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H30ClNO2/c1-19(2,18(23)24-4)22-14-6-13-20(3,15-22)12-5-7-16-8-10-17(21)11-9-16/h8-11H,5-7,12-15H2,1-4H3
InChIKeyUPSAKAFECQNMEN-UHFFFAOYSA-N
XLogP4.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.92
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate (CID 145107901) is methyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate is COC(=O)C(C)(C)N1CCCC(C)(CCCc2ccc(Cl)cc2)C1.
What is the InChIKey of methyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate?
The InChIKey is UPSAKAFECQNMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClNO2/c1-19(2,18(23)24-4)22-14-6-13-20(3,15-22)12-5-7-16-8-10-17(21)11-9-16/h8-11H,5-7,12-15H2,1-4H3.
What are the key properties of methyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate?
methyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate has a molecular weight of 351.92 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-(4-chlorophenyl)propyl]-3-methylpiperidin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 145107901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).