N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide

C30H38N6O3 — CID 171645387

About N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide

N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide (PubChem CID 171645387) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide
• PubChem CID: 171645387
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide
• SMILES: Cc1cc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)ccc1Oc1ncnc2ccc(OC3CCN(C)CC3)cc12
• InChI: InChI=1S/C30H38N6O3/c1-20-14-21(15-28(37)35-22(17-31)18-34-30(2,3)4)6-9-27(20)39-29-25-16-24(7-8-26(25)32-19-33-29)38-23-10-12-36(5)13-11-23/h6-9,14,16-19,23H,10-13,15,31H2,1-5H3,(H,35,37)/b22-17+,34-18+
• InChIKey: MMQPXQGPFRIMJY-NZRSSENXSA-N
• XLogP: 4.53
• TPSA: 114.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
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 N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide?

The IUPAC name of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide (CID 171645387) is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide.

What is the SMILES notation for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide?

The canonical SMILES for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide is Cc1cc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)ccc1Oc1ncnc2ccc(OC3CCN(C)CC3)cc12.

What is the InChIKey of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide?

The InChIKey is MMQPXQGPFRIMJY-NZRSSENXSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-20-14-21(15-28(37)35-22(17-31)18-34-30(2,3)4)6-9-27(20)39-29-25-16-24(7-8-26(25)32-19-33-29)38-23-10-12-36(5)13-11-23/h6-9,14,16-19,23H,10-13,15,31H2,1-5H3,(H,35,37)/b22-17+,34-18+.

What are the key properties of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide?

N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide has a molecular weight of 530.67 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 171645387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).