2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol

C27H31Cl3N2O4 — CID 2827046

IUPAC2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol
SMILESOCCN(CCO)c1ccc(C(c2ccccc2Cl)c2ccc(N(CCO)CCO)cc2Cl)c(Cl)c1
InChIInChI=1S/C27H31Cl3N2O4/c28-24-4-2-1-3-21(24)27(22-7-5-19(17-25(22)29)31(9-13-33)10-14-34)23-8-6-20(18-26(23)30)32(11-15-35)12-16-36/h1-8,17-18,27,33-36H,9-16H2
InChIKeyVLCFEOVOOOOSGK-UHFFFAOYSA-N
MW553.91 g/mol
LogP4.41
Rot. Bonds13

About 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 2827046) has the molecular formula C27H31Cl3N2O4 and a molecular weight of 553.91 g/mol. Its IUPAC name is 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol
PubChem CID2827046
Molecular FormulaC27H31Cl3N2O4
Molecular Weight553.91 g/mol
Exact Mass552.13
IUPAC Name2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol
SMILESOCCN(CCO)c1ccc(C(c2ccccc2Cl)c2ccc(N(CCO)CCO)cc2Cl)c(Cl)c1
InChIInChI=1S/C27H31Cl3N2O4/c28-24-4-2-1-3-21(24)27(22-7-5-19(17-25(22)29)31(9-13-33)10-14-34)23-8-6-20(18-26(23)30)32(11-15-35)12-16-36/h1-8,17-18,27,33-36H,9-16H2
InChIKeyVLCFEOVOOOOSGK-UHFFFAOYSA-N
XLogP4.41
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.91
LogP ≤ 54.41
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[4-(aminomethyl)-3-chloro-N-(2-hydroxyethyl)anilino]ethanol
CID 62946184
4-[bis(2-hydroxyethyl)amino]-2-chloro-N'-hydroxybenzenecarboximidamide
CID 76981473
2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 134463394
2-[N-(2-hydroxyethyl)anilino]ethanol;hydrobromide
CID 21388011
2-[N-(2-hydroxyethyl)-4-propan-2-ylanilino]ethanol
CID 22327727
2-(2-chloro-N-ethylanilino)ethanol
CID 70558139
2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107479829
2-[[2-amino-1-(2-chlorophenyl)ethyl]-(2,2,2-trifluoroethyl)amino]ethanol
CID 107478830
5-[2-hydroxyethyl(propyl)amino]-2-[1-(propylamino)ethyl]phenol
CID 79603717
4-[(2-chlorophenyl)-phenylmethyl]-N,N-dimethylaniline
CID 22115274
3-(2-chlorophenyl)-3-(dimethylamino)propan-1-ol
CID 83924215
3-(2-chlorophenyl)-3-methoxypropan-1-ol
CID 105453227

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol?
The IUPAC name of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol (CID 2827046) is 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol.
What is the SMILES notation for 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol?
The canonical SMILES for 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol is OCCN(CCO)c1ccc(C(c2ccccc2Cl)c2ccc(N(CCO)CCO)cc2Cl)c(Cl)c1.
What is the InChIKey of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol?
The InChIKey is VLCFEOVOOOOSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl3N2O4/c28-24-4-2-1-3-21(24)27(22-7-5-19(17-25(22)29)31(9-13-33)10-14-34)23-8-6-20(18-26(23)30)32(11-15-35)12-16-36/h1-8,17-18,27,33-36H,9-16H2.
What are the key properties of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol?
2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 553.91 g/mol, XLogP of 4.41, 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]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 2827046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).