methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride

C27H31Cl2NO4 — CID 21276521

IUPACmethyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc(CC(C)N(Cc2ccccc2)CC(O)c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C27H30ClNO4.ClH/c1-20(15-21-11-13-25(14-12-21)33-19-27(31)32-2)29(17-22-7-4-3-5-8-22)18-26(30)23-9-6-10-24(28)16-23;/h3-14,16,20,26,30H,15,17-19H2,1-2H3;1H
InChIKeyLUUOCEKTPPKSKD-UHFFFAOYSA-N
MW504.45 g/mol
LogP5.48
Rot. Bonds11

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

methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride (PubChem CID 21276521) has the molecular formula C27H31Cl2NO4 and a molecular weight of 504.45 g/mol. Its IUPAC name is methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride
PubChem CID21276521
Molecular FormulaC27H31Cl2NO4
Molecular Weight504.45 g/mol
Exact Mass503.16
IUPAC Namemethyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc(CC(C)N(Cc2ccccc2)CC(O)c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C27H30ClNO4.ClH/c1-20(15-21-11-13-25(14-12-21)33-19-27(31)32-2)29(17-22-7-4-3-5-8-22)18-26(30)23-9-6-10-24(28)16-23;/h3-14,16,20,26,30H,15,17-19H2,1-2H3;1H
InChIKeyLUUOCEKTPPKSKD-UHFFFAOYSA-N
XLogP5.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.45
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate
CID 70381331
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-(dimethylamino)ethyl]-methylamino]propyl]phenoxy]acetate
CID 21276519
methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride
CID 70381336
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
(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
2-[4-[(2R)-2-[bis[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]-N-methylacetamide
CID 70494983
2-amino-1-(3-chlorophenyl)ethanol;methyl 2-(4-propylphenoxy)acetate
CID 70472638
4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol
CID 18645339
methyl 2-[4-[2-[2-(3-chlorophenyl)ethylamino]propyl]phenoxy]acetate
CID 54061917
(1S)-2-[benzyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-[3,5-bis(phenylmethoxy)phenyl]ethanol
CID 16735885

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride?
The IUPAC name of methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride (CID 21276521) is methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride?
The canonical SMILES for methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride is COC(=O)COc1ccc(CC(C)N(Cc2ccccc2)CC(O)c2cccc(Cl)c2)cc1.Cl.
What is the InChIKey of methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride?
The InChIKey is LUUOCEKTPPKSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO4.ClH/c1-20(15-21-11-13-25(14-12-21)33-19-27(31)32-2)29(17-22-7-4-3-5-8-22)18-26(30)23-9-6-10-24(28)16-23;/h3-14,16,20,26,30H,15,17-19H2,1-2H3;1H.
What are the key properties of methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride?
methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride has a molecular weight of 504.45 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride is sourced from PubChem (CID 21276521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).