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

C35H43N3O4 — CID 134463394

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 Name: 2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
• PubChem CID: 134463394
• Molecular Formula: C35H43N3O4
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.33
• IUPAC Name: 2-[4-[(4-anilinophenyl)-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
• SMILES: Cc1cc(N(CCO)CCO)ccc1C(c1ccc(Nc2ccccc2)cc1)c1ccc(N(CCO)CCO)cc1C
• InChI: 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
• InChIKey: YOJCJZPBUPMIJX-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 99.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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).