N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide

C₁₆H₁₈N₂O₃ — CID 87236086

About N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide

N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide (PubChem CID 87236086) has the molecular formula C₁₆H₁₈N₂O₃ and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide.

Molecular Properties

• Compound Name: N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide
• PubChem CID: 87236086
• Molecular Formula: C₁₆H₁₈N₂O₃
• Molecular Weight: 286.33 g/mol
• Exact Mass: 286.13
• IUPAC Name: N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide
• SMILES: C#CCCC(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
• InChI: InChI=1S/C16H18N2O3/c1-3-4-5-15(19)17-13-6-7-14(12(2)10-13)18-8-9-21-11-16(18)20/h1,6-7,10H,4-5,8-9,11H2,2H3,(H,17,19)
• InChIKey: KZCLWZMLRBJQQN-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	286.33
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide?

The IUPAC name of N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide (CID 87236086) is N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide.

What is the SMILES notation for N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide?

The canonical SMILES for N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide is C#CCCC(=O)Nc1ccc(N2CCOCC2=O)c(C)c1.

What is the InChIKey of N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide?

The InChIKey is KZCLWZMLRBJQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-4-5-15(19)17-13-6-7-14(12(2)10-13)18-8-9-21-11-16(18)20/h1,6-7,10H,4-5,8-9,11H2,2H3,(H,17,19).

What are the key properties of N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide?

N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide has a molecular weight of 286.33 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide is sourced from PubChem (CID 87236086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87236086 — identifiers, structure, computed properties (public domain)

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