N-(3-aminopropyl)-2-[3-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]propanoylamino]-3-naphthalen-2-ylpropanamide

C29H32N4O4 — CID 57227591

About N-(3-aminopropyl)-2-[3-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]propanoylamino]-3-naphthalen-2-ylpropanamide

N-(3-aminopropyl)-2-[3-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]propanoylamino]-3-naphthalen-2-ylpropanamide (PubChem CID 57227591) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[3-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]propanoylamino]-3-naphthalen-2-ylpropanamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-2-[3-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]propanoylamino]-3-naphthalen-2-ylpropanamide
• PubChem CID: 57227591
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: N-(3-aminopropyl)-2-[3-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]propanoylamino]-3-naphthalen-2-ylpropanamide
• SMILES: NCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)CCN1C=COC(c2cccc(O)c2)=C1
• InChI: InChI=1S/C29H32N4O4/c30-12-4-13-31-29(36)26(18-21-9-10-22-5-1-2-6-23(22)17-21)32-28(35)11-14-33-15-16-37-27(20-33)24-7-3-8-25(34)19-24/h1-3,5-10,15-17,19-20,26,34H,4,11-14,18,30H2,(H,31,36)(H,32,35)
• InChIKey: YMLMIDGVBYMDPL-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 116.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[3-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]propanoylamino]-3-naphthalen-2-ylpropanamide?

The IUPAC name of N-(3-aminopropyl)-2-[3-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]propanoylamino]-3-naphthalen-2-ylpropanamide (CID 57227591) is N-(3-aminopropyl)-2-[3-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]propanoylamino]-3-naphthalen-2-ylpropanamide.

What is the SMILES notation for N-(3-aminopropyl)-2-[3-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]propanoylamino]-3-naphthalen-2-ylpropanamide?

The canonical SMILES for N-(3-aminopropyl)-2-[3-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]propanoylamino]-3-naphthalen-2-ylpropanamide is NCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)CCN1C=COC(c2cccc(O)c2)=C1.

What is the InChIKey of N-(3-aminopropyl)-2-[3-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]propanoylamino]-3-naphthalen-2-ylpropanamide?

The InChIKey is YMLMIDGVBYMDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c30-12-4-13-31-29(36)26(18-21-9-10-22-5-1-2-6-23(22)17-21)32-28(35)11-14-33-15-16-37-27(20-33)24-7-3-8-25(34)19-24/h1-3,5-10,15-17,19-20,26,34H,4,11-14,18,30H2,(H,31,36)(H,32,35).

What are the key properties of N-(3-aminopropyl)-2-[3-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]propanoylamino]-3-naphthalen-2-ylpropanamide?

N-(3-aminopropyl)-2-[3-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]propanoylamino]-3-naphthalen-2-ylpropanamide has a molecular weight of 500.60 g/mol, XLogP of 3.23, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-2-[3-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]propanoylamino]-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 57227591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).