7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

C22H28ClN7O4 — CID 166646954

About 7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (PubChem CID 166646954) has the molecular formula C22H28ClN7O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is 7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• PubChem CID: 166646954
• Molecular Formula: C22H28ClN7O4
• Molecular Weight: 489.96 g/mol
• Exact Mass: 489.19
• IUPAC Name: 7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCNC(=O)CCl)c2n1CC
• InChI: InChI=1S/C22H28ClN7O4/c1-4-29-19-15(26-22(29)27-21(33)16-9-13(3)28-30(16)5-2)10-14(20(24)32)11-17(19)34-8-6-7-25-18(31)12-23/h9-11H,4-8,12H2,1-3H3,(H2,24,32)(H,25,31)(H,26,27,33)
• InChIKey: FAIKZMKFZBKFGA-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 146.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.96
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The IUPAC name of 7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (CID 166646954) is 7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

What is the SMILES notation for 7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The canonical SMILES for 7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCNC(=O)CCl)c2n1CC.

What is the InChIKey of 7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The InChIKey is FAIKZMKFZBKFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O4/c1-4-29-19-15(26-22(29)27-21(33)16-9-13(3)28-30(16)5-2)10-14(20(24)32)11-17(19)34-8-6-7-25-18(31)12-23/h9-11H,4-8,12H2,1-3H3,(H2,24,32)(H,25,31)(H,26,27,33).

What are the key properties of 7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide has a molecular weight of 489.96 g/mol, XLogP of 2.06, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 166646954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).