2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide

C29H37N5O6 — CID 138513041

About 2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide

2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide (PubChem CID 138513041) has the molecular formula C29H37N5O6 and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide
• PubChem CID: 138513041
• Molecular Formula: C29H37N5O6
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.27
• IUPAC Name: 2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide
• SMILES: NCCOCCOCC(=O)Nc1ccc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc2c1
• InChI: InChI=1S/C29H37N5O6/c30-12-15-39-16-17-40-19-26(35)32-23-7-8-24-25(18-23)31-21-34(28(24)37)20-29(38)10-13-33(14-11-29)27(36)9-6-22-4-2-1-3-5-22/h1-5,7-8,18,21,38H,6,9-17,19-20,30H2,(H,32,35)
• InChIKey: JTGOKEGVOKUTTN-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 149.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide?

The IUPAC name of 2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide (CID 138513041) is 2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide.

What is the SMILES notation for 2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide?

The canonical SMILES for 2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide is NCCOCCOCC(=O)Nc1ccc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc2c1.

What is the InChIKey of 2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide?

The InChIKey is JTGOKEGVOKUTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6/c30-12-15-39-16-17-40-19-26(35)32-23-7-8-24-25(18-23)31-21-34(28(24)37)20-29(38)10-13-33(14-11-29)27(36)9-6-22-4-2-1-3-5-22/h1-5,7-8,18,21,38H,6,9-17,19-20,30H2,(H,32,35).

What are the key properties of 2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide?

2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide has a molecular weight of 551.64 g/mol, XLogP of 1.31, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide is sourced from PubChem (CID 138513041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).