N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline

C26H26BrN7O7 — CID 143749186

About N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline

N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline (PubChem CID 143749186) has the molecular formula C26H26BrN7O7 and a molecular weight of 628.44 g/mol. Its IUPAC name is N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline.

Molecular Properties

• Compound Name: N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline
• PubChem CID: 143749186
• Molecular Formula: C26H26BrN7O7
• Molecular Weight: 628.44 g/mol
• Exact Mass: 627.11
• IUPAC Name: N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline
• SMILES: CC(=O)Nc1cc(N(C)CCCN2C(=O)c3ccccc3C2=O)ccc1N.Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H22N4O3.C6H4BrN3O4/c1-13(25)22-18-12-14(8-9-17(18)21)23(2)10-5-11-24-19(26)15-6-3-4-7-16(15)20(24)27;7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h3-4,6-9,12H,5,10-11,21H2,1-2H3,(H,22,25);1-2H,8H2
• InChIKey: JOGGBKKYCXVOBK-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 208.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.44
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline?

The IUPAC name of N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline (CID 143749186) is N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline.

What is the SMILES notation for N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline?

The canonical SMILES for N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline is CC(=O)Nc1cc(N(C)CCCN2C(=O)c3ccccc3C2=O)ccc1N.Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline?

The InChIKey is JOGGBKKYCXVOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3.C6H4BrN3O4/c1-13(25)22-18-12-14(8-9-17(18)21)23(2)10-5-11-24-19(26)15-6-3-4-7-16(15)20(24)27;7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h3-4,6-9,12H,5,10-11,21H2,1-2H3,(H,22,25);1-2H,8H2.

What are the key properties of N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline?

N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline has a molecular weight of 628.44 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-5-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]phenyl]acetamide;2-bromo-4,6-dinitroaniline is sourced from PubChem (CID 143749186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).