N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene

C₂₁H₂₇N₃O₆ — CID 145425431

About N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene

N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene (PubChem CID 145425431) has the molecular formula C₂₁H₂₇N₃O₆ and a molecular weight of 417.46 g/mol. Its IUPAC name is N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene.

Molecular Properties

• Compound Name: N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene
• PubChem CID: 145425431
• Molecular Formula: C₂₁H₂₇N₃O₆
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.19
• IUPAC Name: N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene
• SMILES: C=C.COC1(C(NC(=O)c2ccc(C#CCCO)cc2)C(=O)NO)CN(C(C)=O)C1
• InChI: InChI=1S/C19H23N3O6.C2H4/c1-13(24)22-11-19(12-22,28-2)16(18(26)21-27)20-17(25)15-8-6-14(7-9-15)5-3-4-10-23;1-2/h6-9,16,23,27H,4,10-12H2,1-2H3,(H,20,25)(H,21,26);1-2H2
• InChIKey: MBVMXRHWRYGNJK-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene?

The IUPAC name of N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene (CID 145425431) is N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene.

What is the SMILES notation for N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene?

The canonical SMILES for N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene is C=C.COC1(C(NC(=O)c2ccc(C#CCCO)cc2)C(=O)NO)CN(C(C)=O)C1.

What is the InChIKey of N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene?

The InChIKey is MBVMXRHWRYGNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6.C2H4/c1-13(24)22-11-19(12-22,28-2)16(18(26)21-27)20-17(25)15-8-6-14(7-9-15)5-3-4-10-23;1-2/h6-9,16,23,27H,4,10-12H2,1-2H3,(H,20,25)(H,21,26);1-2H2.

What are the key properties of N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene?

N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene has a molecular weight of 417.46 g/mol, XLogP of 0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene is sourced from PubChem (CID 145425431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145425431 — identifiers, structure, computed properties (public domain)

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