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

C34H35BrN4O4 — CID 126307547

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

2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-phenylacetamide (PubChem CID 126307547) has the molecular formula C34H35BrN4O4 and a molecular weight of 643.58 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-phenylacetamide
• PubChem CID: 126307547
• Molecular Formula: C34H35BrN4O4
• Molecular Weight: 643.58 g/mol
• Exact Mass: 642.18
• IUPAC Name: 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-phenylacetamide
• SMILES: C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C34H35BrN4O4/c1-3-11-25-18-23(19-30(42-4-2)32(25)43-22-31(40)37-27-14-9-6-10-15-27)21-36-39-33(24-12-7-5-8-13-24)38-29-17-16-26(35)20-28(29)34(39)41/h3,6,9-10,14-21,24H,1,4-5,7-8,11-13,22H2,2H3,(H,37,40)
• InChIKey: FEYVNEGGUKAOSG-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.58
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enylphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-phenylacetamide (CID 126307547) is 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-phenylacetamide is C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)Nc1ccccc1.

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

The InChIKey is FEYVNEGGUKAOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35BrN4O4/c1-3-11-25-18-23(19-30(42-4-2)32(25)43-22-31(40)37-27-14-9-6-10-15-27)21-36-39-33(24-12-7-5-8-13-24)38-29-17-16-26(35)20-28(29)34(39)41/h3,6,9-10,14-21,24H,1,4-5,7-8,11-13,22H2,2H3,(H,37,40).

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

2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]-N-phenylacetamide has a molecular weight of 643.58 g/mol, XLogP of 7.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-prop-2-enylphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126307547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).