2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide

C31H30BrN5O6 — CID 126332771

About 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide

2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide (PubChem CID 126332771) has the molecular formula C31H30BrN5O6 and a molecular weight of 648.51 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide
• PubChem CID: 126332771
• Molecular Formula: C31H30BrN5O6
• Molecular Weight: 648.51 g/mol
• Exact Mass: 647.14
• IUPAC Name: 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C31H30BrN5O6/c1-2-42-27-16-20(15-26(37(40)41)29(27)43-19-28(38)34-23-11-7-4-8-12-23)18-33-36-30(21-9-5-3-6-10-21)35-25-14-13-22(32)17-24(25)31(36)39/h4,7-8,11-18,21H,2-3,5-6,9-10,19H2,1H3,(H,34,38)
• InChIKey: MNXOIBKUPQNHLK-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 137.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.51
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide (CID 126332771) is 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide?

The InChIKey is MNXOIBKUPQNHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrN5O6/c1-2-42-27-16-20(15-26(37(40)41)29(27)43-19-28(38)34-23-11-7-4-8-12-23)18-33-36-30(21-9-5-3-6-10-21)35-25-14-13-22(32)17-24(25)31(36)39/h4,7-8,11-18,21H,2-3,5-6,9-10,19H2,1H3,(H,34,38).

What are the key properties of 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide?

2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide has a molecular weight of 648.51 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide is sourced from PubChem (CID 126332771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).