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

C29H27N5O5 — CID 126292036

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

2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide (PubChem CID 126292036) has the molecular formula C29H27N5O5 and a molecular weight of 525.57 g/mol. Its IUPAC name is 2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
• PubChem CID: 126292036
• Molecular Formula: C29H27N5O5
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.20
• IUPAC Name: 2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
• SMILES: O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)Nc1ccccc1
• InChI: InChI=1S/C29H27N5O5/c35-27(31-22-11-5-2-6-12-22)19-39-26-16-15-23(34(37)38)17-21(26)18-30-33-28(20-9-3-1-4-10-20)32-25-14-8-7-13-24(25)29(33)36/h2,5-8,11-18,20H,1,3-4,9-10,19H2,(H,31,35)
• InChIKey: XUJVBTMNZBTYCG-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide (CID 126292036) is 2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide is O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)Nc1ccccc1.

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

The InChIKey is XUJVBTMNZBTYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5/c35-27(31-22-11-5-2-6-12-22)19-39-26-16-15-23(34(37)38)17-21(26)18-30-33-28(20-9-3-1-4-10-20)32-25-14-8-7-13-24(25)29(33)36/h2,5-8,11-18,20H,1,3-4,9-10,19H2,(H,31,35).

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

2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide has a molecular weight of 525.57 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide is sourced from PubChem (CID 126292036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).