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

C30H29BrN4O4 — CID 126318835

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

2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-phenylacetamide (PubChem CID 126318835) has the molecular formula C30H29BrN4O4 and a molecular weight of 589.49 g/mol. Its IUPAC name is 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126318835
• Molecular Formula: C30H29BrN4O4
• Molecular Weight: 589.49 g/mol
• Exact Mass: 588.14
• IUPAC Name: 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-phenylacetamide
• SMILES: COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C30H29BrN4O4/c1-38-26-14-8-11-21(28(26)39-19-27(36)33-23-12-6-3-7-13-23)18-32-35-29(20-9-4-2-5-10-20)34-25-16-15-22(31)17-24(25)30(35)37/h3,6-8,11-18,20H,2,4-5,9-10,19H2,1H3,(H,33,36)
• InChIKey: GLHGRGLMTCPWOC-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.49
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-phenylacetamide (CID 126318835) is 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-phenylacetamide is COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCC(=O)Nc1ccccc1.

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

The InChIKey is GLHGRGLMTCPWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN4O4/c1-38-26-14-8-11-21(28(26)39-19-27(36)33-23-12-6-3-7-13-23)18-32-35-29(20-9-4-2-5-10-20)34-25-16-15-22(31)17-24(25)30(35)37/h3,6-8,11-18,20H,2,4-5,9-10,19H2,1H3,(H,33,36).

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

2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 589.49 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126318835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).