2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride

C25H28Cl2N2O4 — CID 69055300

IUPAC2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride
SMILESCN(c1ccc(CCNC[C@@H](O)c2cccc(Cl)c2)cc1)c1ccc(OCC(=O)O)cc1.Cl
InChIInChI=1S/C25H27ClN2O4.ClH/c1-28(22-9-11-23(12-10-22)32-17-25(30)31)21-7-5-18(6-8-21)13-14-27-16-24(29)19-3-2-4-20(26)15-19;/h2-12,15,24,27,29H,13-14,16-17H2,1H3,(H,30,31);1H/t24-;/m1./s1
InChIKeyUGIALUMPFZJXAO-GJFSDDNBSA-N
MW491.42 g/mol
LogP4.86
Rot. Bonds11

About 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride

2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride (PubChem CID 69055300) has the molecular formula C25H28Cl2N2O4 and a molecular weight of 491.42 g/mol. Its IUPAC name is 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride
PubChem CID69055300
Molecular FormulaC25H28Cl2N2O4
Molecular Weight491.42 g/mol
Exact Mass490.14
IUPAC Name2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride
SMILESCN(c1ccc(CCNC[C@@H](O)c2cccc(Cl)c2)cc1)c1ccc(OCC(=O)O)cc1.Cl
InChIInChI=1S/C25H27ClN2O4.ClH/c1-28(22-9-11-23(12-10-22)32-17-25(30)31)21-7-5-18(6-8-21)13-14-27-16-24(29)19-3-2-4-20(26)15-19;/h2-12,15,24,27,29H,13-14,16-17H2,1H3,(H,30,31);1H/t24-;/m1./s1
InChIKeyUGIALUMPFZJXAO-GJFSDDNBSA-N
XLogP4.86
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;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

2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride
CID 69057588
2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid
CID 24824227
methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90768243
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
CID 24824228
tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90693156
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
2-[2-(4-benzylphenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 14368692
2-[2-(4-aminophenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 18521685
2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]acetamide;hydrochloride
CID 67791193
2-[4-[2-[[2-hydroxy-2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)ethyl]amino]ethyl]phenoxy]acetic acid
CID 10873862
4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenol
CID 14368658

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride (CID 69055300) is 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride is CN(c1ccc(CCNC[C@@H](O)c2cccc(Cl)c2)cc1)c1ccc(OCC(=O)O)cc1.Cl.
What is the InChIKey of 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride?
The InChIKey is UGIALUMPFZJXAO-GJFSDDNBSA-N. The full InChI is InChI=1S/C25H27ClN2O4.ClH/c1-28(22-9-11-23(12-10-22)32-17-25(30)31)21-7-5-18(6-8-21)13-14-27-16-24(29)19-3-2-4-20(26)15-19;/h2-12,15,24,27,29H,13-14,16-17H2,1H3,(H,30,31);1H/t24-;/m1./s1.
What are the key properties of 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride?
2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride has a molecular weight of 491.42 g/mol, XLogP of 4.86, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 69055300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).