4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide

C23H27N3O3 — CID 137284798

About 4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide

4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide (PubChem CID 137284798) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide
• PubChem CID: 137284798
• Molecular Formula: C23H27N3O3
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.21
• IUPAC Name: 4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide
• SMILES: Cc1ccccc1OCCCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C(C)C
• InChI: InChI=1S/C23H27N3O3/c1-16(2)26(15-21-24-19-11-6-5-10-18(19)23(28)25-21)22(27)13-8-14-29-20-12-7-4-9-17(20)3/h4-7,9-12,16H,8,13-15H2,1-3H3,(H,24,25,28)
• InChIKey: JUVJFDLYTGZYNZ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide?

The IUPAC name of 4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide (CID 137284798) is 4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide.

What is the SMILES notation for 4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide?

The canonical SMILES for 4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide is Cc1ccccc1OCCCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C(C)C.

What is the InChIKey of 4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide?

The InChIKey is JUVJFDLYTGZYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-16(2)26(15-21-24-19-11-6-5-10-18(19)23(28)25-21)22(27)13-8-14-29-20-12-7-4-9-17(20)3/h4-7,9-12,16H,8,13-15H2,1-3H3,(H,24,25,28).

What are the key properties of 4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide?

4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide has a molecular weight of 393.49 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbutanamide is sourced from PubChem (CID 137284798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).