N-[5-[amino(hydroxy)methyl]-7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethylbenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide

C22H30ClN7O4 — CID 166646958

About N-[5-[amino(hydroxy)methyl]-7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethylbenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide

N-[5-[amino(hydroxy)methyl]-7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethylbenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 166646958) has the molecular formula C22H30ClN7O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is N-[5-[amino(hydroxy)methyl]-7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethylbenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[amino(hydroxy)methyl]-7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethylbenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
• PubChem CID: 166646958
• Molecular Formula: C22H30ClN7O4
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.20
• IUPAC Name: N-[5-[amino(hydroxy)methyl]-7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethylbenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)O)cc(OCCCNC(=O)CCl)c2n1CC
• InChI: InChI=1S/C22H30ClN7O4/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/h9-11,20,32H,4-8,12,24H2,1-3H3,(H,25,31)(H,26,27,33)
• InChIKey: RASDAWDRWWZAMJ-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 149.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[amino(hydroxy)methyl]-7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethylbenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?

The IUPAC name of N-[5-[amino(hydroxy)methyl]-7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethylbenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide (CID 166646958) is N-[5-[amino(hydroxy)methyl]-7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethylbenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[5-[amino(hydroxy)methyl]-7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethylbenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?

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

What is the InChIKey of N-[5-[amino(hydroxy)methyl]-7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethylbenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?

The InChIKey is RASDAWDRWWZAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN7O4/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/h9-11,20,32H,4-8,12,24H2,1-3H3,(H,25,31)(H,26,27,33).

What are the key properties of N-[5-[amino(hydroxy)methyl]-7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethylbenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?

N-[5-[amino(hydroxy)methyl]-7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethylbenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 1.91, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[amino(hydroxy)methyl]-7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethylbenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166646958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).