2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol

C29H37ClN2O4 — CID 542526

IUPAC2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
SMILESCc1cc(N(CCO)CCO)ccc1C(c1ccc(N(CCO)CCO)cc1C)c1ccccc1Cl
InChIInChI=1S/C29H37ClN2O4/c1-21-19-23(31(11-15-33)12-16-34)7-9-25(21)29(27-5-3-4-6-28(27)30)26-10-8-24(20-22(26)2)32(13-17-35)14-18-36/h3-10,19-20,29,33-36H,11-18H2,1-2H3
InChIKeyDFDZPXSITVUUKS-UHFFFAOYSA-N
MW513.08 g/mol
LogP3.72
Rot. Bonds13

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

2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol (PubChem CID 542526) has the molecular formula C29H37ClN2O4 and a molecular weight of 513.08 g/mol. Its IUPAC name is 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
PubChem CID542526
Molecular FormulaC29H37ClN2O4
Molecular Weight513.08 g/mol
Exact Mass512.24
IUPAC Name2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
SMILESCc1cc(N(CCO)CCO)ccc1C(c1ccc(N(CCO)CCO)cc1C)c1ccccc1Cl
InChIInChI=1S/C29H37ClN2O4/c1-21-19-23(31(11-15-33)12-16-34)7-9-25(21)29(27-5-3-4-6-28(27)30)26-10-8-24(20-22(26)2)32(13-17-35)14-18-36/h3-10,19-20,29,33-36H,11-18H2,1-2H3
InChIKeyDFDZPXSITVUUKS-UHFFFAOYSA-N
XLogP3.72
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.08
LogP ≤ 53.72
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

2,2',2'',2'''-{[(4-Chlorophenyl)methylene]bis[(3-chloro-4,1-phenylene)nitrilo]}tetraethanol
CID 2827036
2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol
CID 2827046
2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-chloro-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 5007912
[(4Z)-4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
CID 5331138
2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 542158
2-[4-[4-Chloro-3-(1-fluoropropyl)-5-(2-methylphenyl)phenyl]piperazin-1-yl]ethanol
CID 21708318
2-[4-[4-Chloro-3-(2-ethylphenyl)-5-(1-fluoropropyl)phenyl]piperazin-1-yl]ethanol
CID 21708320
2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 54754906
2-(2-fluoro-N-methyl-3,4-diphenylanilino)ethanol
CID 67427628
2-[3-[(2S)-4-[N-(2-fluoroethyl)-4-(4-propan-2-ylphenyl)anilino]butan-2-yl]-N-methylanilino]ethyloxidanium
CID 142309185
2,2'-{(Phenylmethanediyl)bis[(3-methylbenzene-4,1-diyl)(ethylimino)]}diethanol
CID 19914318
4,4'-[(4-chlorophenyl)methanediyl]bis(N,N-diethyl-3-methylaniline)
CID 23093592

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
The IUPAC name of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol (CID 542526) is 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol.
What is the SMILES notation for 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
The canonical SMILES for 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol is Cc1cc(N(CCO)CCO)ccc1C(c1ccc(N(CCO)CCO)cc1C)c1ccccc1Cl.
What is the InChIKey of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
The InChIKey is DFDZPXSITVUUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN2O4/c1-21-19-23(31(11-15-33)12-16-34)7-9-25(21)29(27-5-3-4-6-28(27)30)26-10-8-24(20-22(26)2)32(13-17-35)14-18-36/h3-10,19-20,29,33-36H,11-18H2,1-2H3.
What are the key properties of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol has a molecular weight of 513.08 g/mol, XLogP of 3.72, 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-methylphenyl]-(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol is sourced from PubChem (CID 542526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).