N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide

C32H41N3O6 — CID 157108739

About N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide

N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide (PubChem CID 157108739) has the molecular formula C32H41N3O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide.

Molecular Properties

• Compound Name: N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide
• PubChem CID: 157108739
• Molecular Formula: C32H41N3O6
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.30
• IUPAC Name: N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide
• SMILES: CNC(=O)[C@@](C)(C(=O)COC1CCCCO1)N(C)C(=O)c1ccc(/C=C/c2ccc(CN3CCOCC3)cc2)cc1
• InChI: InChI=1S/C32H41N3O6/c1-32(31(38)33-2,28(36)23-41-29-6-4-5-19-40-29)34(3)30(37)27-15-13-25(14-16-27)8-7-24-9-11-26(12-10-24)22-35-17-20-39-21-18-35/h7-16,29H,4-6,17-23H2,1-3H3,(H,33,38)/b8-7+/t29?,32-/m1/s1
• InChIKey: JJXCYELDJUFTAE-FMBKFGNUSA-N
• XLogP: 3.38
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide?

The IUPAC name of N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide (CID 157108739) is N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide.

What is the SMILES notation for N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide?

The canonical SMILES for N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide is CNC(=O)[C@@](C)(C(=O)COC1CCCCO1)N(C)C(=O)c1ccc(/C=C/c2ccc(CN3CCOCC3)cc2)cc1.

What is the InChIKey of N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide?

The InChIKey is JJXCYELDJUFTAE-FMBKFGNUSA-N. The full InChI is InChI=1S/C32H41N3O6/c1-32(31(38)33-2,28(36)23-41-29-6-4-5-19-40-29)34(3)30(37)27-15-13-25(14-16-27)8-7-24-9-11-26(12-10-24)22-35-17-20-39-21-18-35/h7-16,29H,4-6,17-23H2,1-3H3,(H,33,38)/b8-7+/t29?,32-/m1/s1.

What are the key properties of N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide?

N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide has a molecular weight of 563.70 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide is sourced from PubChem (CID 157108739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).