N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide

C32H37N5O4 — CID 150752796

About N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide

N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide (PubChem CID 150752796) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide
• PubChem CID: 150752796
• Molecular Formula: C32H37N5O4
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide
• SMILES: CCOc1ccc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(N4CCOCC4)cc3)c2c1
• InChI: InChI=1S/C32H37N5O4/c1-5-40-26-13-14-28-27(20-26)31(33-23-9-11-24(12-10-23)37-15-17-39-18-16-37)35-30(34-28)22-7-6-8-25(19-22)41-21-29(38)36-32(2,3)4/h6-14,19-20H,5,15-18,21H2,1-4H3,(H,36,38)(H,33,34,35)
• InChIKey: JWFMZKRWEFSREE-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide?

The IUPAC name of N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide (CID 150752796) is N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide.

What is the SMILES notation for N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide?

The canonical SMILES for N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide is CCOc1ccc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(N4CCOCC4)cc3)c2c1.

What is the InChIKey of N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide?

The InChIKey is JWFMZKRWEFSREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-5-40-26-13-14-28-27(20-26)31(33-23-9-11-24(12-10-23)37-15-17-39-18-16-37)35-30(34-28)22-7-6-8-25(19-22)41-21-29(38)36-32(2,3)4/h6-14,19-20H,5,15-18,21H2,1-4H3,(H,36,38)(H,33,34,35).

What are the key properties of N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide?

N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide has a molecular weight of 555.68 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 150752796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).