4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine

C27H38N6O2 — CID 168926826

About 4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine

4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine (PubChem CID 168926826) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine
• PubChem CID: 168926826
• Molecular Formula: C27H38N6O2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.31
• IUPAC Name: 4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine
• SMILES: C=C(NCCCC)Nc1ccc(Nc2ncnc3cc(OCCN(CC)CC)c(OC)cc23)cc1
• InChI: InChI=1S/C27H38N6O2/c1-6-9-14-28-20(4)31-21-10-12-22(13-11-21)32-27-23-17-25(34-5)26(18-24(23)29-19-30-27)35-16-15-33(7-2)8-3/h10-13,17-19,28,31H,4,6-9,14-16H2,1-3,5H3,(H,29,30,32)
• InChIKey: WHKDTFYWOGKFLC-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 83.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine?

The IUPAC name of 4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine (CID 168926826) is 4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine.

What is the SMILES notation for 4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine?

The canonical SMILES for 4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine is C=C(NCCCC)Nc1ccc(Nc2ncnc3cc(OCCN(CC)CC)c(OC)cc23)cc1.

What is the InChIKey of 4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine?

The InChIKey is WHKDTFYWOGKFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O2/c1-6-9-14-28-20(4)31-21-10-12-22(13-11-21)32-27-23-17-25(34-5)26(18-24(23)29-19-30-27)35-16-15-33(7-2)8-3/h10-13,17-19,28,31H,4,6-9,14-16H2,1-3,5H3,(H,29,30,32).

What are the key properties of 4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine?

4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine has a molecular weight of 478.64 g/mol, XLogP of 5.38, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 168926826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).