3-[[4-(dimethylamino)-2-prop-2-ynoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C32H34N4O3 — CID 126282046

About 3-[[4-(dimethylamino)-2-prop-2-ynoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[4-(dimethylamino)-2-prop-2-ynoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126282046) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-2-prop-2-ynoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(dimethylamino)-2-prop-2-ynoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126282046
• Molecular Formula: C32H34N4O3
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.26
• IUPAC Name: 3-[[4-(dimethylamino)-2-prop-2-ynoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: C#CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cc(C(C)C)c(OCC)cc2C)nc2ccccc2c1=O
• InChI: InChI=1S/C32H34N4O3/c1-8-16-39-29-18-24(35(6)7)15-14-23(29)20-33-36-31(34-28-13-11-10-12-25(28)32(36)37)27-19-26(21(3)4)30(38-9-2)17-22(27)5/h1,10-15,17-21H,9,16H2,2-7H3
• InChIKey: MNGVTXPXKCTLQU-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-2-prop-2-ynoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[4-(dimethylamino)-2-prop-2-ynoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126282046) is 3-[[4-(dimethylamino)-2-prop-2-ynoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[4-(dimethylamino)-2-prop-2-ynoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[4-(dimethylamino)-2-prop-2-ynoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is C#CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cc(C(C)C)c(OCC)cc2C)nc2ccccc2c1=O.

What is the InChIKey of 3-[[4-(dimethylamino)-2-prop-2-ynoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is MNGVTXPXKCTLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-8-16-39-29-18-24(35(6)7)15-14-23(29)20-33-36-31(34-28-13-11-10-12-25(28)32(36)37)27-19-26(21(3)4)30(38-9-2)17-22(27)5/h1,10-15,17-21H,9,16H2,2-7H3.

What are the key properties of 3-[[4-(dimethylamino)-2-prop-2-ynoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[4-(dimethylamino)-2-prop-2-ynoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 522.65 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(dimethylamino)-2-prop-2-ynoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126282046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).