methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride

C22H29Cl2NO4 — CID 70381336

IUPACmethyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc(CC(C)N(C)C[C@@H](OC)c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C22H28ClNO4.ClH/c1-16(12-17-8-10-20(11-9-17)28-15-22(25)27-4)24(2)14-21(26-3)18-6-5-7-19(23)13-18;/h5-11,13,16,21H,12,14-15H2,1-4H3;1H/t16?,21-;/m1./s1
InChIKeyHVVOSSHZVIGZGF-QDCIUMTQSA-N
MW442.38 g/mol
LogP4.56
Rot. Bonds10

About methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride

methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride (PubChem CID 70381336) has the molecular formula C22H29Cl2NO4 and a molecular weight of 442.38 g/mol. Its IUPAC name is methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride
PubChem CID70381336
Molecular FormulaC22H29Cl2NO4
Molecular Weight442.38 g/mol
Exact Mass441.15
IUPAC Namemethyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc(CC(C)N(C)C[C@@H](OC)c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C22H28ClNO4.ClH/c1-16(12-17-8-10-20(11-9-17)28-15-22(25)27-4)24(2)14-21(26-3)18-6-5-7-19(23)13-18;/h5-11,13,16,21H,12,14-15H2,1-4H3;1H/t16?,21-;/m1./s1
InChIKeyHVVOSSHZVIGZGF-QDCIUMTQSA-N
XLogP4.56
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride with MolForge

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Related Compounds

methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate
CID 21276519
methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate
CID 70381331
methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride
CID 21276521
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate
CID 54032734
2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate
CID 70472638
methyl 2-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenoxy]acetate
CID 54061917
methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate
CID 70482601
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]propanoate
CID 70479804
methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate
CID 91212018
methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90768243
2-[4-[4-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]butan-2-yl]phenoxy]-N-methylacetamide
CID 70507072

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride?
The IUPAC name of methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride (CID 70381336) is methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride?
The canonical SMILES for methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride is COC(=O)COc1ccc(CC(C)N(C)C[C@@H](OC)c2cccc(Cl)c2)cc1.Cl.
What is the InChIKey of methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride?
The InChIKey is HVVOSSHZVIGZGF-QDCIUMTQSA-N. The full InChI is InChI=1S/C22H28ClNO4.ClH/c1-16(12-17-8-10-20(11-9-17)28-15-22(25)27-4)24(2)14-21(26-3)18-6-5-7-19(23)13-18;/h5-11,13,16,21H,12,14-15H2,1-4H3;1H/t16?,21-;/m1./s1.
What are the key properties of methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride?
methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride has a molecular weight of 442.38 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride is sourced from PubChem (CID 70381336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).