(1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate

C27H33Cl3N2O4 — CID 44522810

IUPAC(1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate
SMILESC[C@H](Cc1ccc(OCCNC[C@H](O)c2cccc(Cl)c2)cc1)NC[C@H](O)c1ccc(Cl)c(Cl)c1.O
InChIInChI=1S/C27H31Cl3N2O3.H2O/c1-18(32-17-27(34)21-7-10-24(29)25(30)15-21)13-19-5-8-23(9-6-19)35-12-11-31-16-26(33)20-3-2-4-22(28)14-20;/h2-10,14-15,18,26-27,31-34H,11-13,16-17H2,1H3;1H2/t18-,26+,27+;/m1./s1
InChIKeyBIBJAXOANMTPPJ-HLZOCMQDSA-N
MW555.93 g/mol
LogP4.78
Rot. Bonds13

About (1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate

(1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate (PubChem CID 44522810) has the molecular formula C27H33Cl3N2O4 and a molecular weight of 555.93 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate.

Molecular Properties

Compound Name(1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate
PubChem CID44522810
Molecular FormulaC27H33Cl3N2O4
Molecular Weight555.93 g/mol
Exact Mass554.15
IUPAC Name(1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate
SMILESC[C@H](Cc1ccc(OCCNC[C@H](O)c2cccc(Cl)c2)cc1)NC[C@H](O)c1ccc(Cl)c(Cl)c1.O
InChIInChI=1S/C27H31Cl3N2O3.H2O/c1-18(32-17-27(34)21-7-10-24(29)25(30)15-21)13-19-5-8-23(9-6-19)35-12-11-31-16-26(33)20-3-2-4-22(28)14-20;/h2-10,14-15,18,26-27,31-34H,11-13,16-17H2,1H3;1H2/t18-,26+,27+;/m1./s1
InChIKeyBIBJAXOANMTPPJ-HLZOCMQDSA-N
XLogP4.78
TPSA105.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.93
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate with MolForge

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Related Compounds

(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol
CID 70500681
sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride
CID 173322441
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
1-(3-chlorophenyl)-2-[1-[4-[(4-chlorophenyl)methyl]phenyl]propan-2-ylamino]ethanol
CID 14368686
1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide
CID 70468513
2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]acetamide;hydrochloride
CID 67791193
1-(3-chlorophenyl)-2-[1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-2-ylamino]ethanol
CID 70515329
5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one
CID 19874477
methyl 5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]furan-2-carboxylate
CID 19874519

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate?
The IUPAC name of (1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate (CID 44522810) is (1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate.
What is the SMILES notation for (1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate?
The canonical SMILES for (1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate is C[C@H](Cc1ccc(OCCNC[C@H](O)c2cccc(Cl)c2)cc1)NC[C@H](O)c1ccc(Cl)c(Cl)c1.O.
What is the InChIKey of (1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate?
The InChIKey is BIBJAXOANMTPPJ-HLZOCMQDSA-N. The full InChI is InChI=1S/C27H31Cl3N2O3.H2O/c1-18(32-17-27(34)21-7-10-24(29)25(30)15-21)13-19-5-8-23(9-6-19)35-12-11-31-16-26(33)20-3-2-4-22(28)14-20;/h2-10,14-15,18,26-27,31-34H,11-13,16-17H2,1H3;1H2/t18-,26+,27+;/m1./s1.
What are the key properties of (1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate?
(1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate has a molecular weight of 555.93 g/mol, XLogP of 4.78, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate is sourced from PubChem (CID 44522810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).