2-[[4-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol

C32H37N3O3 — CID 146207019

About 2-[[4-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol

2-[[4-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol (PubChem CID 146207019) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-[[4-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[4-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol
• PubChem CID: 146207019
• Molecular Formula: C32H37N3O3
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.28
• IUPAC Name: 2-[[4-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)cc4)c3C)c2C)ccc1CNCCO
• InChI: InChI=1S/C32H37N3O3/c1-22-27(25-12-10-24(11-13-25)20-33-16-18-36)6-4-7-28(22)29-8-5-9-30(23(29)2)31-15-14-26(21-34-17-19-37)32(35-31)38-3/h4-15,33-34,36-37H,16-21H2,1-3H3
• InChIKey: NPFZHMXZLUZMGA-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 86.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol?

The IUPAC name of 2-[[4-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol (CID 146207019) is 2-[[4-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol.

What is the SMILES notation for 2-[[4-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol?

The canonical SMILES for 2-[[4-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)cc4)c3C)c2C)ccc1CNCCO.

What is the InChIKey of 2-[[4-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol?

The InChIKey is NPFZHMXZLUZMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-22-27(25-12-10-24(11-13-25)20-33-16-18-36)6-4-7-28(22)29-8-5-9-30(23(29)2)31-15-14-26(21-34-17-19-37)32(35-31)38-3/h4-15,33-34,36-37H,16-21H2,1-3H3.

What are the key properties of 2-[[4-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol?

2-[[4-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol has a molecular weight of 511.67 g/mol, XLogP of 4.87, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]ethanol is sourced from PubChem (CID 146207019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).