N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide

C₁₇H₂₄N₄O₂ — CID 90333250

About N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide

N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide (PubChem CID 90333250) has the molecular formula C₁₇H₂₄N₄O₂ and a molecular weight of 316.41 g/mol. Its IUPAC name is N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide
• PubChem CID: 90333250
• Molecular Formula: C₁₇H₂₄N₄O₂
• Molecular Weight: 316.41 g/mol
• Exact Mass: 316.19
• IUPAC Name: N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(CN2CCN(C(C)=O)CC2C)ccc1N
• InChI: InChI=1S/C17H24N4O2/c1-4-17(23)19-16-9-14(5-6-15(16)18)11-20-7-8-21(13(3)22)10-12(20)2/h4-6,9,12H,1,7-8,10-11,18H2,2-3H3,(H,19,23)
• InChIKey: YKILHFZGRFLGJB-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.41
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide?

The IUPAC name of N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide (CID 90333250) is N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide?

The canonical SMILES for N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide is C=CC(=O)Nc1cc(CN2CCN(C(C)=O)CC2C)ccc1N.

What is the InChIKey of N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide?

The InChIKey is YKILHFZGRFLGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-4-17(23)19-16-9-14(5-6-15(16)18)11-20-7-8-21(13(3)22)10-12(20)2/h4-6,9,12H,1,7-8,10-11,18H2,2-3H3,(H,19,23).

What are the key properties of N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide?

N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide has a molecular weight of 316.41 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-acetyl-2-methylpiperazin-1-yl)methyl]-2-aminophenyl]prop-2-enamide is sourced from PubChem (CID 90333250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90333250 — identifiers, structure, computed properties (public domain)

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