methyl 2-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]benzoate

C22H26N2O4 — CID 127027543

IUPACmethyl 2-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCN(C(=O)COc2ccccc2C)CC1
InChIInChI=1S/C22H26N2O4/c1-17-7-3-6-10-20(17)28-16-21(25)24-13-11-23(12-14-24)15-18-8-4-5-9-19(18)22(26)27-2/h3-10H,11-16H2,1-2H3
InChIKeyDUGKWUIQCHCWPA-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.50
Rot. Bonds6

About methyl 2-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]benzoate

methyl 2-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]benzoate (PubChem CID 127027543) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 2-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]benzoate
PubChem CID127027543
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl 2-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCN(C(=O)COc2ccccc2C)CC1
InChIInChI=1S/C22H26N2O4/c1-17-7-3-6-10-20(17)28-16-21(25)24-13-11-23(12-14-24)15-18-8-4-5-9-19(18)22(26)27-2/h3-10H,11-16H2,1-2H3
InChIKeyDUGKWUIQCHCWPA-UHFFFAOYSA-N
XLogP2.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

1-[4-(2,3-Dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 1072048
Morpholino(3-phenoxyphenyl)methanone
CID 6465484
3-(4-Benzoylpiperazine-1-carbonyl)coumarin
CID 1143426
Ethyl 2-[(1-oxo-2-{[(2-phenylethyl)carbamoyl]methyl}-1,2-dihydroisoquinolin-5-yl)oxy]propanoate
CID 4396058
Ethyl 2-({2-[(benzylcarbamoyl)methyl]-1-oxo-1,2-dihydroisoquinolin-5-yl}oxy)propanoate
CID 5079010
2-[(3-{[4-(2-Phenoxypropanoyl)piperazin-1-yl]carbonyl}phenyl)methoxy]benzamide
CID 11670314
2-[2-(3-{[4-(2-Phenoxypropanoyl)piperazin-1-yl]carbonyl}phenyl)ethoxy]benzamide
CID 25218493
2-[2-(4-Fluoro-3-{[4-(2-phenoxypropanoyl)piperazin-1-yl]carbonyl}phenyl)ethoxy]benzamide
CID 25218494
5-(2-(4-benzylpiperidin-1-yl)-2-oxoethoxy)-2-methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 2151925
1-[4-(2-Fluoro-benzoyl)-piperazin-1-yl]-2-phenoxy-ethanone
CID 695010
1-[4-(2-Methoxy-benzoyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 787279
1-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-o-tolyloxy-ethanone
CID 801549

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]benzoate (CID 127027543) is methyl 2-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]benzoate is COC(=O)c1ccccc1CN1CCN(C(=O)COc2ccccc2C)CC1.
What is the InChIKey of methyl 2-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is DUGKWUIQCHCWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-17-7-3-6-10-20(17)28-16-21(25)24-13-11-23(12-14-24)15-18-8-4-5-9-19(18)22(26)27-2/h3-10H,11-16H2,1-2H3.
What are the key properties of methyl 2-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]benzoate?
methyl 2-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 382.46 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 127027543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).