methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate

C24H31ClN2O5 — CID 55554640

IUPACmethyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate
SMILESCCOc1ccc(OCC(O)CN2CCN(C(C(=O)OC)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C24H31ClN2O5/c1-3-31-19-8-10-20(11-9-19)32-17-18(28)16-26-12-14-27(15-13-26)23(24(29)30-2)21-6-4-5-7-22(21)25/h4-11,18,23,28H,3,12-17H2,1-2H3
InChIKeyVSIHNZRLZIHGOJ-UHFFFAOYSA-N
MW462.97 g/mol
LogP3.01
Rot. Bonds10

About methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate

methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate (PubChem CID 55554640) has the molecular formula C24H31ClN2O5 and a molecular weight of 462.97 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate
PubChem CID55554640
Molecular FormulaC24H31ClN2O5
Molecular Weight462.97 g/mol
Exact Mass462.19
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate
SMILESCCOc1ccc(OCC(O)CN2CCN(C(C(=O)OC)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C24H31ClN2O5/c1-3-31-19-8-10-20(11-9-19)32-17-18(28)16-26-12-14-27(15-13-26)23(24(29)30-2)21-6-4-5-7-22(21)25/h4-11,18,23,28H,3,12-17H2,1-2H3
InChIKeyVSIHNZRLZIHGOJ-UHFFFAOYSA-N
XLogP3.01
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.97
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate
CID 42926682
ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate
CID 42944113
methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate
CID 51932574
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 55466655
methyl 2-(2-chlorophenyl)-2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetate
CID 43049793
methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate
CID 43049776
1-(4-ethoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 51160406
ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
CID 1039038
methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate
CID 55487876
N-[1-[3-(4-chlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide
CID 49231615
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate (CID 55554640) is methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate is CCOc1ccc(OCC(O)CN2CCN(C(C(=O)OC)c3ccccc3Cl)CC2)cc1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate?
The InChIKey is VSIHNZRLZIHGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O5/c1-3-31-19-8-10-20(11-9-19)32-17-18(28)16-26-12-14-27(15-13-26)23(24(29)30-2)21-6-4-5-7-22(21)25/h4-11,18,23,28H,3,12-17H2,1-2H3.
What are the key properties of methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate?
methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate has a molecular weight of 462.97 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate is sourced from PubChem (CID 55554640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).