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

C35H43N3O4 — CID 134463394

IUPAC2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
SMILESCc1cc(N(CCO)CCO)ccc1C(c1ccc(Nc2ccccc2)cc1)c1ccc(N(CCO)CCO)cc1C
InChIInChI=1S/C35H43N3O4/c1-26-24-31(37(16-20-39)17-21-40)12-14-33(26)35(28-8-10-30(11-9-28)36-29-6-4-3-5-7-29)34-15-13-32(25-27(34)2)38(18-22-41)19-23-42/h3-15,24-25,35-36,39-42H,16-23H2,1-2H3
InChIKeyYOJCJZPBUPMIJX-UHFFFAOYSA-N
MW569.75 g/mol
LogP4.81
Rot. Bonds15

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

2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol (PubChem CID 134463394) has the molecular formula C35H43N3O4 and a molecular weight of 569.75 g/mol. Its IUPAC name is 2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol.

Molecular Properties

Compound Name2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
PubChem CID134463394
Molecular FormulaC35H43N3O4
Molecular Weight569.75 g/mol
Exact Mass569.33
IUPAC Name2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
SMILESCc1cc(N(CCO)CCO)ccc1C(c1ccc(Nc2ccccc2)cc1)c1ccc(N(CCO)CCO)cc1C
InChIInChI=1S/C35H43N3O4/c1-26-24-31(37(16-20-39)17-21-40)12-14-33(26)35(28-8-10-30(11-9-28)36-29-6-4-3-5-7-29)34-15-13-32(25-27(34)2)38(18-22-41)19-23-42/h3-15,24-25,35-36,39-42H,16-23H2,1-2H3
InChIKeyYOJCJZPBUPMIJX-UHFFFAOYSA-N
XLogP4.81
TPSA99.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.75
LogP ≤ 54.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
The IUPAC name of 2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol (CID 134463394) is 2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol.
What is the SMILES notation for 2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
The canonical SMILES for 2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol is Cc1cc(N(CCO)CCO)ccc1C(c1ccc(Nc2ccccc2)cc1)c1ccc(N(CCO)CCO)cc1C.
What is the InChIKey of 2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
The InChIKey is YOJCJZPBUPMIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O4/c1-26-24-31(37(16-20-39)17-21-40)12-14-33(26)35(28-8-10-30(11-9-28)36-29-6-4-3-5-7-29)34-15-13-32(25-27(34)2)38(18-22-41)19-23-42/h3-15,24-25,35-36,39-42H,16-23H2,1-2H3.
What are the key properties of 2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol has a molecular weight of 569.75 g/mol, XLogP of 4.81, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol is sourced from PubChem (CID 134463394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).