N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]methanimine oxide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide

C49H52N16O11 — CID 123778952

About N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]methanimine oxide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide

N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]methanimine oxide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide (PubChem CID 123778952) has the molecular formula C49H52N16O11 and a molecular weight of 1041.06 g/mol. Its IUPAC name is N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]methanimine oxide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]methanimine oxide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide
• PubChem CID: 123778952
• Molecular Formula: C49H52N16O11
• Molecular Weight: 1041.06 g/mol
• Exact Mass: 1040.40
• IUPAC Name: N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]methanimine oxide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide
• SMILES: C=[N+]([O-])c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.CCOc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
• InChI: InChI=1S/C17H19N5O4.C16H16N6O4.C16H17N5O3/c1-4-26-12-7-5-11(6-8-12)19-13(23)9-22-10-18-15-14(22)16(24)21(3)17(25)20(15)2;1-19-14-13(15(24)20(2)16(19)25)22(9-17-14)8-12(23)18-10-4-6-11(7-5-10)21(3)26;1-10-4-6-11(7-5-10)18-12(22)8-21-9-17-14-13(21)15(23)20(3)16(24)19(14)2/h5-8,10H,4,9H2,1-3H3,(H,19,23);4-7,9H,3,8H2,1-2H3,(H,18,23);4-7,9H,8H2,1-3H3,(H,18,22)
• InChIKey: RCKVFUYOLJPTMW-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 308.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.06
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]methanimine oxide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide?

The IUPAC name of N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]methanimine oxide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide (CID 123778952) is N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]methanimine oxide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide.

What is the SMILES notation for N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]methanimine oxide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide?

The canonical SMILES for N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]methanimine oxide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide is C=[N+]([O-])c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.CCOc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.

What is the InChIKey of N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]methanimine oxide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide?

The InChIKey is RCKVFUYOLJPTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4.C16H16N6O4.C16H17N5O3/c1-4-26-12-7-5-11(6-8-12)19-13(23)9-22-10-18-15-14(22)16(24)21(3)17(25)20(15)2;1-19-14-13(15(24)20(2)16(19)25)22(9-17-14)8-12(23)18-10-4-6-11(7-5-10)21(3)26;1-10-4-6-11(7-5-10)18-12(22)8-21-9-17-14-13(21)15(23)20(3)16(24)19(14)2/h5-8,10H,4,9H2,1-3H3,(H,19,23);4-7,9H,3,8H2,1-2H3,(H,18,23);4-7,9H,8H2,1-3H3,(H,18,22).

What are the key properties of N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]methanimine oxide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide?

N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]methanimine oxide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide has a molecular weight of 1041.06 g/mol, XLogP of 0.77, 12 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]methanimine oxide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 123778952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).