N-(3-bromophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3,3-dimethylbutanamide

C28H35BrN4O4 — CID 46186828

About N-(3-bromophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3,3-dimethylbutanamide

N-(3-bromophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3,3-dimethylbutanamide (PubChem CID 46186828) has the molecular formula C28H35BrN4O4 and a molecular weight of 571.52 g/mol. Its IUPAC name is N-(3-bromophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3,3-dimethylbutanamide
• PubChem CID: 46186828
• Molecular Formula: C28H35BrN4O4
• Molecular Weight: 571.52 g/mol
• Exact Mass: 570.18
• IUPAC Name: N-(3-bromophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3,3-dimethylbutanamide
• SMILES: COc1cc2ncnc(N(C(=O)CC(C)(C)C)c3cccc(Br)c3)c2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C28H35BrN4O4/c1-28(2,3)18-26(34)33(21-8-5-7-20(29)15-21)27-22-16-25(24(35-4)17-23(22)30-19-31-27)37-12-6-9-32-10-13-36-14-11-32/h5,7-8,15-17,19H,6,9-14,18H2,1-4H3
• InChIKey: ROBCGZXXNVWAJU-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3,3-dimethylbutanamide?

The IUPAC name of N-(3-bromophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3,3-dimethylbutanamide (CID 46186828) is N-(3-bromophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-(3-bromophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3,3-dimethylbutanamide?

The canonical SMILES for N-(3-bromophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3,3-dimethylbutanamide is COc1cc2ncnc(N(C(=O)CC(C)(C)C)c3cccc(Br)c3)c2cc1OCCCN1CCOCC1.

What is the InChIKey of N-(3-bromophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3,3-dimethylbutanamide?

The InChIKey is ROBCGZXXNVWAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN4O4/c1-28(2,3)18-26(34)33(21-8-5-7-20(29)15-21)27-22-16-25(24(35-4)17-23(22)30-19-31-27)37-12-6-9-32-10-13-36-14-11-32/h5,7-8,15-17,19H,6,9-14,18H2,1-4H3.

What are the key properties of N-(3-bromophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3,3-dimethylbutanamide?

N-(3-bromophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3,3-dimethylbutanamide has a molecular weight of 571.52 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 46186828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).