N-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide

C29H30ClN3O5 — CID 50793305

About N-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide

N-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide (PubChem CID 50793305) has the molecular formula C29H30ClN3O5 and a molecular weight of 536.03 g/mol. Its IUPAC name is N-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide
• PubChem CID: 50793305
• Molecular Formula: C29H30ClN3O5
• Molecular Weight: 536.03 g/mol
• Exact Mass: 535.19
• IUPAC Name: N-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide
• SMILES: CCCCNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(Cc3cccc(Cl)c3)c2=O)cc1
• InChI: InChI=1S/C29H30ClN3O5/c1-4-5-13-31-27(34)21-11-9-19(10-12-21)17-33-28(35)23-15-25(37-2)26(38-3)16-24(23)32(29(33)36)18-20-7-6-8-22(30)14-20/h6-12,14-16H,4-5,13,17-18H2,1-3H3,(H,31,34)
• InChIKey: FTYHFVBIKQBXOK-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.03
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
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-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide?

The IUPAC name of N-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide (CID 50793305) is N-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide.

What is the SMILES notation for N-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide?

The canonical SMILES for N-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide is CCCCNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(Cc3cccc(Cl)c3)c2=O)cc1.

What is the InChIKey of N-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide?

The InChIKey is FTYHFVBIKQBXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O5/c1-4-5-13-31-27(34)21-11-9-19(10-12-21)17-33-28(35)23-15-25(37-2)26(38-3)16-24(23)32(29(33)36)18-20-7-6-8-22(30)14-20/h6-12,14-16H,4-5,13,17-18H2,1-3H3,(H,31,34).

What are the key properties of N-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide?

N-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide has a molecular weight of 536.03 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 50793305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).