7-[3-[[2-(dimethylamino)acetyl]amino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide

C25H34N8O4 — CID 166646839

About 7-[3-[[2-(dimethylamino)acetyl]amino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide

7-[3-[[2-(dimethylamino)acetyl]amino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide (PubChem CID 166646839) has the molecular formula C25H34N8O4 and a molecular weight of 510.60 g/mol. Its IUPAC name is 7-[3-[[2-(dimethylamino)acetyl]amino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 7-[3-[[2-(dimethylamino)acetyl]amino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide
• PubChem CID: 166646839
• Molecular Formula: C25H34N8O4
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.27
• IUPAC Name: 7-[3-[[2-(dimethylamino)acetyl]amino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide
• SMILES: C=CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC(=O)CN(C)C)c21
• InChI: InChI=1S/C25H34N8O4/c1-6-10-32-22-18(28-25(32)29-24(36)19-12-16(3)30-33(19)7-2)13-17(23(26)35)14-20(22)37-11-8-9-27-21(34)15-31(4)5/h6,12-14H,1,7-11,15H2,2-5H3,(H2,26,35)(H,27,34)(H,28,29,36)
• InChIKey: CYKLBGZXHXENND-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 149.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[2-(dimethylamino)acetyl]amino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide?

The IUPAC name of 7-[3-[[2-(dimethylamino)acetyl]amino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide (CID 166646839) is 7-[3-[[2-(dimethylamino)acetyl]amino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide.

What is the SMILES notation for 7-[3-[[2-(dimethylamino)acetyl]amino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide?

The canonical SMILES for 7-[3-[[2-(dimethylamino)acetyl]amino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide is C=CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC(=O)CN(C)C)c21.

What is the InChIKey of 7-[3-[[2-(dimethylamino)acetyl]amino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide?

The InChIKey is CYKLBGZXHXENND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O4/c1-6-10-32-22-18(28-25(32)29-24(36)19-12-16(3)30-33(19)7-2)13-17(23(26)35)14-20(22)37-11-8-9-27-21(34)15-31(4)5/h6,12-14H,1,7-11,15H2,2-5H3,(H2,26,35)(H,27,34)(H,28,29,36).

What are the key properties of 7-[3-[[2-(dimethylamino)acetyl]amino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide?

7-[3-[[2-(dimethylamino)acetyl]amino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide has a molecular weight of 510.60 g/mol, XLogP of 1.55, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[2-(dimethylamino)acetyl]amino]propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide is sourced from PubChem (CID 166646839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).