N-but-1-en-2-yl-2-[[2-ethenyl-6-[[2-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methoxy]phenyl]methyl-methylamino]-2-hydroxyacetamide

C32H44FN3O4 — CID 145071078

About N-but-1-en-2-yl-2-[[2-ethenyl-6-[[2-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methoxy]phenyl]methyl-methylamino]-2-hydroxyacetamide

N-but-1-en-2-yl-2-[[2-ethenyl-6-[[2-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methoxy]phenyl]methyl-methylamino]-2-hydroxyacetamide (PubChem CID 145071078) has the molecular formula C32H44FN3O4 and a molecular weight of 553.72 g/mol. Its IUPAC name is N-but-1-en-2-yl-2-[[2-ethenyl-6-[[2-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methoxy]phenyl]methyl-methylamino]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-but-1-en-2-yl-2-[[2-ethenyl-6-[[2-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methoxy]phenyl]methyl-methylamino]-2-hydroxyacetamide
• PubChem CID: 145071078
• Molecular Formula: C32H44FN3O4
• Molecular Weight: 553.72 g/mol
• Exact Mass: 553.33
• IUPAC Name: N-but-1-en-2-yl-2-[[2-ethenyl-6-[[2-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methoxy]phenyl]methyl-methylamino]-2-hydroxyacetamide
• SMILES: C=Cc1cccc(OCc2cccc(CN3CC(C)(C)OC(C)(C)C3)c2F)c1CN(C)C(O)C(=O)NC(=C)CC
• InChI: InChI=1S/C32H44FN3O4/c1-9-22(3)34-29(37)30(38)35(8)18-26-23(10-2)13-12-16-27(26)39-19-25-15-11-14-24(28(25)33)17-36-20-31(4,5)40-32(6,7)21-36/h10-16,30,38H,2-3,9,17-21H2,1,4-8H3,(H,34,37)
• InChIKey: PMVMLMYHXVHBTH-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.72
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-2-[[2-ethenyl-6-[[2-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methoxy]phenyl]methyl-methylamino]-2-hydroxyacetamide?

The IUPAC name of N-but-1-en-2-yl-2-[[2-ethenyl-6-[[2-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methoxy]phenyl]methyl-methylamino]-2-hydroxyacetamide (CID 145071078) is N-but-1-en-2-yl-2-[[2-ethenyl-6-[[2-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methoxy]phenyl]methyl-methylamino]-2-hydroxyacetamide.

What is the SMILES notation for N-but-1-en-2-yl-2-[[2-ethenyl-6-[[2-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methoxy]phenyl]methyl-methylamino]-2-hydroxyacetamide?

The canonical SMILES for N-but-1-en-2-yl-2-[[2-ethenyl-6-[[2-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methoxy]phenyl]methyl-methylamino]-2-hydroxyacetamide is C=Cc1cccc(OCc2cccc(CN3CC(C)(C)OC(C)(C)C3)c2F)c1CN(C)C(O)C(=O)NC(=C)CC.

What is the InChIKey of N-but-1-en-2-yl-2-[[2-ethenyl-6-[[2-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methoxy]phenyl]methyl-methylamino]-2-hydroxyacetamide?

The InChIKey is PMVMLMYHXVHBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN3O4/c1-9-22(3)34-29(37)30(38)35(8)18-26-23(10-2)13-12-16-27(26)39-19-25-15-11-14-24(28(25)33)17-36-20-31(4,5)40-32(6,7)21-36/h10-16,30,38H,2-3,9,17-21H2,1,4-8H3,(H,34,37).

What are the key properties of N-but-1-en-2-yl-2-[[2-ethenyl-6-[[2-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methoxy]phenyl]methyl-methylamino]-2-hydroxyacetamide?

N-but-1-en-2-yl-2-[[2-ethenyl-6-[[2-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methoxy]phenyl]methyl-methylamino]-2-hydroxyacetamide has a molecular weight of 553.72 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-1-en-2-yl-2-[[2-ethenyl-6-[[2-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methoxy]phenyl]methyl-methylamino]-2-hydroxyacetamide is sourced from PubChem (CID 145071078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).