methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate

C21H31NO4 — CID 19602759

IUPACmethyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C2CCC(OCC3CCNCC3)CC2)cc1
InChIInChI=1S/C21H31NO4/c1-24-21(23)15-26-20-8-4-18(5-9-20)17-2-6-19(7-3-17)25-14-16-10-12-22-13-11-16/h4-5,8-9,16-17,19,22H,2-3,6-7,10-15H2,1H3
InChIKeyBQADGXLNTJSBPS-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.28
Rot. Bonds7

About methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate

methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate (PubChem CID 19602759) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate
PubChem CID19602759
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Namemethyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C2CCC(OCC3CCNCC3)CC2)cc1
InChIInChI=1S/C21H31NO4/c1-24-21(23)15-26-20-8-4-18(5-9-20)17-2-6-19(7-3-17)25-14-16-10-12-22-13-11-16/h4-5,8-9,16-17,19,22H,2-3,6-7,10-15H2,1H3
InChIKeyBQADGXLNTJSBPS-UHFFFAOYSA-N
XLogP3.28
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate 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-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate (CID 19602759) is methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate is COC(=O)COc1ccc(C2CCC(OCC3CCNCC3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate?
The InChIKey is BQADGXLNTJSBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-24-21(23)15-26-20-8-4-18(5-9-20)17-2-6-19(7-3-17)25-14-16-10-12-22-13-11-16/h4-5,8-9,16-17,19,22H,2-3,6-7,10-15H2,1H3.
What are the key properties of methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate?
methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate has a molecular weight of 361.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate is sourced from PubChem (CID 19602759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).