methyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate

C25H33NO4 — CID 23157284

IUPACmethyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(CN2CCC(Oc3c(C)cccc3C)CC2)c(OC(C)C)c1
InChIInChI=1S/C25H33NO4/c1-17(2)29-23-15-20(25(27)28-5)9-10-21(23)16-26-13-11-22(12-14-26)30-24-18(3)7-6-8-19(24)4/h6-10,15,17,22H,11-14,16H2,1-5H3
InChIKeyQWIWAYQURSEIAV-UHFFFAOYSA-N
MW411.54 g/mol
LogP4.92
Rot. Bonds7

About methyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate

methyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate (PubChem CID 23157284) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is methyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate
PubChem CID23157284
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Namemethyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(CN2CCC(Oc3c(C)cccc3C)CC2)c(OC(C)C)c1
InChIInChI=1S/C25H33NO4/c1-17(2)29-23-15-20(25(27)28-5)9-10-21(23)16-26-13-11-22(12-14-26)30-24-18(3)7-6-8-19(24)4/h6-10,15,17,22H,11-14,16H2,1-5H3
InChIKeyQWIWAYQURSEIAV-UHFFFAOYSA-N
XLogP4.92
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate with MolForge

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Related Compounds

methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 102768100
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
1-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]ethanol
CID 111113750
(2R)-2-hydroxy-2-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]acetamide
CID 129489722
methyl 3-(3-bromopropoxy)-4-(morpholin-4-ylmethyl)benzoate
CID 67530674
(2R)-2-[4-(2,6-dimethylphenoxy)piperidin-1-yl]propanamide
CID 94413323
methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride
CID 170919107
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904478
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
N-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]cyclohexanecarboxamide
CID 86860877
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate?
The IUPAC name of methyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate (CID 23157284) is methyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate?
The canonical SMILES for methyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate is COC(=O)c1ccc(CN2CCC(Oc3c(C)cccc3C)CC2)c(OC(C)C)c1.
What is the InChIKey of methyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate?
The InChIKey is QWIWAYQURSEIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-17(2)29-23-15-20(25(27)28-5)9-10-21(23)16-26-13-11-22(12-14-26)30-24-18(3)7-6-8-19(24)4/h6-10,15,17,22H,11-14,16H2,1-5H3.
What are the key properties of methyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate?
methyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate has a molecular weight of 411.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate is sourced from PubChem (CID 23157284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).