methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride

C29H33Cl2N5O3 — CID 18412610

About methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride

methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride (PubChem CID 18412610) has the molecular formula C29H33Cl2N5O3 and a molecular weight of 570.52 g/mol. Its IUPAC name is methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride.

Molecular Properties

• Compound Name: methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
• PubChem CID: 18412610
• Molecular Formula: C29H33Cl2N5O3
• Molecular Weight: 570.52 g/mol
• Exact Mass: 569.20
• IUPAC Name: methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCCC(=O)OC)c4ccccc4)ccc3n2C)cc1
• InChI: InChI=1S/C29H31N5O3.2ClH/c1-33-25-16-15-22(29(36)34(18-6-9-27(35)37-2)23-7-4-3-5-8-23)19-24(25)32-26(33)17-12-20-10-13-21(14-11-20)28(30)31;;/h3-5,7-8,10-11,13-16,19H,6,9,12,17-18H2,1-2H3,(H3,30,31);2*1H
• InChIKey: FGJKCKFAMBEDDL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride?

The IUPAC name of methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride (CID 18412610) is methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride.

What is the SMILES notation for methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride?

The canonical SMILES for methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCCC(=O)OC)c4ccccc4)ccc3n2C)cc1.

What is the InChIKey of methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride?

The InChIKey is FGJKCKFAMBEDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3.2ClH/c1-33-25-16-15-22(29(36)34(18-6-9-27(35)37-2)23-7-4-3-5-8-23)19-24(25)32-26(33)17-12-20-10-13-21(14-11-20)28(30)31;;/h3-5,7-8,10-11,13-16,19H,6,9,12,17-18H2,1-2H3,(H3,30,31);2*1H.

What are the key properties of methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride?

methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride has a molecular weight of 570.52 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride is sourced from PubChem (CID 18412610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).