(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

C37H45Cl3N2O4 — CID 44522840

IUPAC(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
SMILESC[C@H](Cc1ccc(OCCCOc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl
InChIInChI=1S/C37H44Cl2N2O4.ClH/c1-26(40-24-36(42)30-6-3-8-32(38)22-30)20-28-10-14-34(15-11-28)44-18-5-19-45-35-16-12-29(13-17-35)21-27(2)41-25-37(43)31-7-4-9-33(39)23-31;/h3-4,6-17,22-23,26-27,36-37,40-43H,5,18-21,24-25H2,1-2H3;1H/t26-,27-,36+,37+;/m1./s1
InChIKeyTWXFRNBETVQAAC-VRQMIEJQSA-N
MW688.14 g/mol
LogP7.77
Rot. Bonds18

About (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

(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 (PubChem CID 44522840) has the molecular formula C37H45Cl3N2O4 and a molecular weight of 688.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44522840
Molecular FormulaC37H45Cl3N2O4
Molecular Weight688.14 g/mol
Exact Mass686.24
IUPAC Name(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
SMILESC[C@H](Cc1ccc(OCCCOc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl
InChIInChI=1S/C37H44Cl2N2O4.ClH/c1-26(40-24-36(42)30-6-3-8-32(38)22-30)20-28-10-14-34(15-11-28)44-18-5-19-45-35-16-12-29(13-17-35)21-27(2)41-25-37(43)31-7-4-9-33(39)23-31;/h3-4,6-17,22-23,26-27,36-37,40-43H,5,18-21,24-25H2,1-2H3;1H/t26-,27-,36+,37+;/m1./s1
InChIKeyTWXFRNBETVQAAC-VRQMIEJQSA-N
XLogP7.77
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.14
LogP ≤ 57.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate
CID 44522810
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride
CID 173322441
1-(3-chlorophenyl)-2-[1-[4-[(4-chlorophenyl)methyl]phenyl]propan-2-ylamino]ethanol
CID 14368686
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
1-(3-chlorophenyl)-2-[1-(3-methoxyphenyl)propan-2-ylamino]ethanol
CID 18628071
(1R)-1-(3-chlorophenyl)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]ethanol
CID 70004370

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](Cc1ccc(OCCCOc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1.Cl.
What is the InChIKey of (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?
The InChIKey is TWXFRNBETVQAAC-VRQMIEJQSA-N. The full InChI is InChI=1S/C37H44Cl2N2O4.ClH/c1-26(40-24-36(42)30-6-3-8-32(38)22-30)20-28-10-14-34(15-11-28)44-18-5-19-45-35-16-12-29(13-17-35)21-27(2)41-25-37(43)31-7-4-9-33(39)23-31;/h3-4,6-17,22-23,26-27,36-37,40-43H,5,18-21,24-25H2,1-2H3;1H/t26-,27-,36+,37+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 688.14 g/mol, XLogP of 7.77, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44522840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).