2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide

C32H36N6O3 — CID 142464799

About 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide

2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide (PubChem CID 142464799) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide
• PubChem CID: 142464799
• Molecular Formula: C32H36N6O3
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.28
• IUPAC Name: 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide
• SMILES: [H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(OCC(=O)NC(CC)CC)c3)nc3ccc(OCC)cc23)cc1
• InChI: InChI=1S/C32H36N6O3/c1-4-24(5-2)35-30(39)20-41-26-9-7-8-22(16-26)31-37-29-15-14-27(40-6-3)17-28(29)32(38-31)36-25-12-10-21(11-13-25)23(18-33)19-34/h7-19,24,33H,4-6,20,34H2,1-3H3,(H,35,39)(H,36,37,38)/b23-19+,33-18+
• InChIKey: FMRMMNYBKAOUKU-RVTSEUEBSA-N
• XLogP: 6.07
• TPSA: 135.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide?

The IUPAC name of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide (CID 142464799) is 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide.

What is the SMILES notation for 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide?

The canonical SMILES for 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide is [H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(OCC(=O)NC(CC)CC)c3)nc3ccc(OCC)cc23)cc1.

What is the InChIKey of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide?

The InChIKey is FMRMMNYBKAOUKU-RVTSEUEBSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-4-24(5-2)35-30(39)20-41-26-9-7-8-22(16-26)31-37-29-15-14-27(40-6-3)17-28(29)32(38-31)36-25-12-10-21(11-13-25)23(18-33)19-34/h7-19,24,33H,4-6,20,34H2,1-3H3,(H,35,39)(H,36,37,38)/b23-19+,33-18+.

What are the key properties of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide?

2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide has a molecular weight of 552.68 g/mol, XLogP of 6.07, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide is sourced from PubChem (CID 142464799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).