methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate

C22H28ClNO5 — CID 70381331

IUPACmethyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)N(CCO)C[C@@H](O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H28ClNO5/c1-16(12-17-6-8-20(9-7-17)29-15-22(27)28-2)24(10-11-25)14-21(26)18-4-3-5-19(23)13-18/h3-9,13,16,21,25-26H,10-12,14-15H2,1-2H3/t16?,21-/m1/s1
InChIKeyAKLDUDPHVDHVQV-CAWMZFRYSA-N
MW421.92 g/mol
LogP2.85
Rot. Bonds11

About methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate

methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate (PubChem CID 70381331) has the molecular formula C22H28ClNO5 and a molecular weight of 421.92 g/mol. Its IUPAC name is methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate
PubChem CID70381331
Molecular FormulaC22H28ClNO5
Molecular Weight421.92 g/mol
Exact Mass421.17
IUPAC Namemethyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)N(CCO)C[C@@H](O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H28ClNO5/c1-16(12-17-6-8-20(9-7-17)29-15-22(27)28-2)24(10-11-25)14-21(26)18-4-3-5-19(23)13-18/h3-9,13,16,21,25-26H,10-12,14-15H2,1-2H3/t16?,21-/m1/s1
InChIKeyAKLDUDPHVDHVQV-CAWMZFRYSA-N
XLogP2.85
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate with MolForge

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Related Compounds

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-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate
CID 21276519
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride
CID 70381336
2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate
CID 70472638
methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate
CID 70482601
4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol
CID 18645339
2-[4-[(2R)-2-[bis[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]-N-methylacetamide
CID 70494983
(1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol
CID 54457072
ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride
CID 70387768
methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90768243
methyl 2-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenoxy]acetate
CID 54061917

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate (CID 70381331) is methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate is COC(=O)COc1ccc(CC(C)N(CCO)C[C@@H](O)c2cccc(Cl)c2)cc1.
What is the InChIKey of methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate?
The InChIKey is AKLDUDPHVDHVQV-CAWMZFRYSA-N. The full InChI is InChI=1S/C22H28ClNO5/c1-16(12-17-6-8-20(9-7-17)29-15-22(27)28-2)24(10-11-25)14-21(26)18-4-3-5-19(23)13-18/h3-9,13,16,21,25-26H,10-12,14-15H2,1-2H3/t16?,21-/m1/s1.
What are the key properties of methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate?
methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate has a molecular weight of 421.92 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate is sourced from PubChem (CID 70381331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).