2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol

C27H32Cl2N2O4 — CID 5007912

IUPAC2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESOCCN(CCO)c1ccc(C(Cl)(c2ccc(Cl)cc2)c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C27H32Cl2N2O4/c28-24-7-1-21(2-8-24)27(29,22-3-9-25(10-4-22)30(13-17-32)14-18-33)23-5-11-26(12-6-23)31(15-19-34)16-20-35/h1-12,32-35H,13-20H2
InChIKeyAUXWTORBMDGIMZ-UHFFFAOYSA-N
MW519.47 g/mol
LogP3.45
Rot. Bonds13

About 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 5007912) has the molecular formula C27H32Cl2N2O4 and a molecular weight of 519.47 g/mol. Its IUPAC name is 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol
PubChem CID5007912
Molecular FormulaC27H32Cl2N2O4
Molecular Weight519.47 g/mol
Exact Mass518.17
IUPAC Name2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESOCCN(CCO)c1ccc(C(Cl)(c2ccc(Cl)cc2)c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C27H32Cl2N2O4/c28-24-7-1-21(2-8-24)27(29,22-3-9-25(10-4-22)30(13-17-32)14-18-33)23-5-11-26(12-6-23)31(15-19-34)16-20-35/h1-12,32-35H,13-20H2
InChIKeyAUXWTORBMDGIMZ-UHFFFAOYSA-N
XLogP3.45
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol?
The IUPAC name of 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol (CID 5007912) is 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol.
What is the SMILES notation for 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol?
The canonical SMILES for 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol is OCCN(CCO)c1ccc(C(Cl)(c2ccc(Cl)cc2)c2ccc(N(CCO)CCO)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol?
The InChIKey is AUXWTORBMDGIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N2O4/c28-24-7-1-21(2-8-24)27(29,22-3-9-25(10-4-22)30(13-17-32)14-18-33)23-5-11-26(12-6-23)31(15-19-34)16-20-35/h1-12,32-35H,13-20H2.
What are the key properties of 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol?
2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 519.47 g/mol, XLogP of 3.45, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 5007912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).