4-chloro-3-[3-[3-(dimethylamino)propyl-methylamino]-2-nitroanilino]-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide

C29H34ClFN6O4 — CID 70199393

About 4-chloro-3-[3-[3-(dimethylamino)propyl-methylamino]-2-nitroanilino]-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide

4-chloro-3-[3-[3-(dimethylamino)propyl-methylamino]-2-nitroanilino]-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide (PubChem CID 70199393) has the molecular formula C29H34ClFN6O4 and a molecular weight of 585.08 g/mol. Its IUPAC name is 4-chloro-3-[3-[3-(dimethylamino)propyl-methylamino]-2-nitroanilino]-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[3-[3-(dimethylamino)propyl-methylamino]-2-nitroanilino]-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide
• PubChem CID: 70199393
• Molecular Formula: C29H34ClFN6O4
• Molecular Weight: 585.08 g/mol
• Exact Mass: 584.23
• IUPAC Name: 4-chloro-3-[3-[3-(dimethylamino)propyl-methylamino]-2-nitroanilino]-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide
• SMILES: CN(C)CCCN(C)c1cccc(Nc2cc(C(=O)Nc3cc(F)cc(N4CCOCC4)c3)ccc2Cl)c1[N+](=O)[O-]
• InChI: InChI=1S/C29H34ClFN6O4/c1-34(2)10-5-11-35(3)27-7-4-6-25(28(27)37(39)40)33-26-16-20(8-9-24(26)30)29(38)32-22-17-21(31)18-23(19-22)36-12-14-41-15-13-36/h4,6-9,16-19,33H,5,10-15H2,1-3H3,(H,32,38)
• InChIKey: JVXKSRVXISEVKQ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 103.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.08
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 4-chloro-3-[3-[3-(dimethylamino)propyl-methylamino]-2-nitroanilino]-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide?

The IUPAC name of 4-chloro-3-[3-[3-(dimethylamino)propyl-methylamino]-2-nitroanilino]-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide (CID 70199393) is 4-chloro-3-[3-[3-(dimethylamino)propyl-methylamino]-2-nitroanilino]-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[3-[3-(dimethylamino)propyl-methylamino]-2-nitroanilino]-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide?

The canonical SMILES for 4-chloro-3-[3-[3-(dimethylamino)propyl-methylamino]-2-nitroanilino]-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide is CN(C)CCCN(C)c1cccc(Nc2cc(C(=O)Nc3cc(F)cc(N4CCOCC4)c3)ccc2Cl)c1[N+](=O)[O-].

What is the InChIKey of 4-chloro-3-[3-[3-(dimethylamino)propyl-methylamino]-2-nitroanilino]-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide?

The InChIKey is JVXKSRVXISEVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN6O4/c1-34(2)10-5-11-35(3)27-7-4-6-25(28(27)37(39)40)33-26-16-20(8-9-24(26)30)29(38)32-22-17-21(31)18-23(19-22)36-12-14-41-15-13-36/h4,6-9,16-19,33H,5,10-15H2,1-3H3,(H,32,38).

What are the key properties of 4-chloro-3-[3-[3-(dimethylamino)propyl-methylamino]-2-nitroanilino]-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide?

4-chloro-3-[3-[3-(dimethylamino)propyl-methylamino]-2-nitroanilino]-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide has a molecular weight of 585.08 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[3-[3-(dimethylamino)propyl-methylamino]-2-nitroanilino]-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide is sourced from PubChem (CID 70199393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).