N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide

C29H34FN3O4 — CID 155379153

About N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide

N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide (PubChem CID 155379153) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide
• PubChem CID: 155379153
• Molecular Formula: C29H34FN3O4
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.25
• IUPAC Name: N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)C4CNCCO4)c3C)c2C)cc(F)c1CNCCO
• InChI: InChI=1S/C29H34FN3O4/c1-18-21(20-14-25(30)24(16-31-10-12-34)27(15-20)36-3)6-4-7-22(18)23-8-5-9-26(19(23)2)33-29(35)28-17-32-11-13-37-28/h4-9,14-15,28,31-32,34H,10-13,16-17H2,1-3H3,(H,33,35)
• InChIKey: RVWCNOFPZWJQOY-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 91.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.79
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 N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide?

The IUPAC name of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide (CID 155379153) is N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide.

What is the SMILES notation for N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide?

The canonical SMILES for N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)C4CNCCO4)c3C)c2C)cc(F)c1CNCCO.

What is the InChIKey of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide?

The InChIKey is RVWCNOFPZWJQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-18-21(20-14-25(30)24(16-31-10-12-34)27(15-20)36-3)6-4-7-22(18)23-8-5-9-26(19(23)2)33-29(35)28-17-32-11-13-37-28/h4-9,14-15,28,31-32,34H,10-13,16-17H2,1-3H3,(H,33,35).

What are the key properties of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide?

N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 3.79, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide is sourced from PubChem (CID 155379153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).