ethane;methoxyethane;2-[[4-(N'-methylcarbamimidoyl)anilino]methyl]-N-(3-oxopropyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide

C30H39N7O3 — CID 143158641

About ethane;methoxyethane;2-[[4-(N'-methylcarbamimidoyl)anilino]methyl]-N-(3-oxopropyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide

ethane;methoxyethane;2-[[4-(N'-methylcarbamimidoyl)anilino]methyl]-N-(3-oxopropyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide (PubChem CID 143158641) has the molecular formula C30H39N7O3 and a molecular weight of 545.69 g/mol. Its IUPAC name is ethane;methoxyethane;2-[[4-(N'-methylcarbamimidoyl)anilino]methyl]-N-(3-oxopropyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: ethane;methoxyethane;2-[[4-(N'-methylcarbamimidoyl)anilino]methyl]-N-(3-oxopropyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
• PubChem CID: 143158641
• Molecular Formula: C30H39N7O3
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.31
• IUPAC Name: ethane;methoxyethane;2-[[4-(N'-methylcarbamimidoyl)anilino]methyl]-N-(3-oxopropyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
• SMILES: C/N=C(\N)c1ccc(NCc2nc3ccc(C(=O)N(CCC=O)c4ccccn4)cc3[nH]2)cc1.CC.CCOC
• InChI: InChI=1S/C25H25N7O2.C3H8O.C2H6/c1-27-24(26)17-6-9-19(10-7-17)29-16-22-30-20-11-8-18(15-21(20)31-22)25(34)32(13-4-14-33)23-5-2-3-12-28-23;1-3-4-2;1-2/h2-3,5-12,14-15,29H,4,13,16H2,1H3,(H2,26,27)(H,30,31);3H2,1-2H3;1-2H3
• InChIKey: VUBIYHINSYRLIF-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 138.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methoxyethane;2-[[4-(N'-methylcarbamimidoyl)anilino]methyl]-N-(3-oxopropyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide?

The IUPAC name of ethane;methoxyethane;2-[[4-(N'-methylcarbamimidoyl)anilino]methyl]-N-(3-oxopropyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide (CID 143158641) is ethane;methoxyethane;2-[[4-(N'-methylcarbamimidoyl)anilino]methyl]-N-(3-oxopropyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for ethane;methoxyethane;2-[[4-(N'-methylcarbamimidoyl)anilino]methyl]-N-(3-oxopropyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide?

The canonical SMILES for ethane;methoxyethane;2-[[4-(N'-methylcarbamimidoyl)anilino]methyl]-N-(3-oxopropyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide is C/N=C(\N)c1ccc(NCc2nc3ccc(C(=O)N(CCC=O)c4ccccn4)cc3[nH]2)cc1.CC.CCOC.

What is the InChIKey of ethane;methoxyethane;2-[[4-(N'-methylcarbamimidoyl)anilino]methyl]-N-(3-oxopropyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide?

The InChIKey is VUBIYHINSYRLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2.C3H8O.C2H6/c1-27-24(26)17-6-9-19(10-7-17)29-16-22-30-20-11-8-18(15-21(20)31-22)25(34)32(13-4-14-33)23-5-2-3-12-28-23;1-3-4-2;1-2/h2-3,5-12,14-15,29H,4,13,16H2,1H3,(H2,26,27)(H,30,31);3H2,1-2H3;1-2H3.

What are the key properties of ethane;methoxyethane;2-[[4-(N'-methylcarbamimidoyl)anilino]methyl]-N-(3-oxopropyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide?

ethane;methoxyethane;2-[[4-(N'-methylcarbamimidoyl)anilino]methyl]-N-(3-oxopropyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 545.69 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methoxyethane;2-[[4-(N'-methylcarbamimidoyl)anilino]methyl]-N-(3-oxopropyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 143158641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).