2-[[4-[[3-[3-[5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol

C35H39N3O4 — CID 134240504

About 2-[[4-[[3-[3-[5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol

2-[[4-[[3-[3-[5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol (PubChem CID 134240504) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is 2-[[4-[[3-[3-[5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[4-[[3-[3-[5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol
• PubChem CID: 134240504
• Molecular Formula: C35H39N3O4
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.29
• IUPAC Name: 2-[[4-[[3-[3-[5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol
• SMILES: Cc1cc(CNCCO)ccc1OCc1cccc(-c2cccc(-c3nc4cc(CNCCO)ccc4o3)c2C)c1C
• InChI: InChI=1S/C35H39N3O4/c1-23-18-26(20-36-14-16-39)10-12-33(23)41-22-28-6-4-7-29(24(28)2)30-8-5-9-31(25(30)3)35-38-32-19-27(21-37-15-17-40)11-13-34(32)42-35/h4-13,18-19,36-37,39-40H,14-17,20-22H2,1-3H3
• InChIKey: POXAZSRRMICYGH-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 99.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[3-[5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol?

The IUPAC name of 2-[[4-[[3-[3-[5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol (CID 134240504) is 2-[[4-[[3-[3-[5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol.

What is the SMILES notation for 2-[[4-[[3-[3-[5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol?

The canonical SMILES for 2-[[4-[[3-[3-[5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol is Cc1cc(CNCCO)ccc1OCc1cccc(-c2cccc(-c3nc4cc(CNCCO)ccc4o3)c2C)c1C.

What is the InChIKey of 2-[[4-[[3-[3-[5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol?

The InChIKey is POXAZSRRMICYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O4/c1-23-18-26(20-36-14-16-39)10-12-33(23)41-22-28-6-4-7-29(24(28)2)30-8-5-9-31(25(30)3)35-38-32-19-27(21-37-15-17-40)11-13-34(32)42-35/h4-13,18-19,36-37,39-40H,14-17,20-22H2,1-3H3.

What are the key properties of 2-[[4-[[3-[3-[5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol?

2-[[4-[[3-[3-[5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol has a molecular weight of 565.71 g/mol, XLogP of 5.83, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[3-[5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol is sourced from PubChem (CID 134240504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).