N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

C21H29IN6O2 — CID 111352047

About N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111352047) has the molecular formula C21H29IN6O2 and a molecular weight of 524.41 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 111352047
• Molecular Formula: C21H29IN6O2
• Molecular Weight: 524.41 g/mol
• Exact Mass: 524.14
• IUPAC Name: N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCNC(=O)c1ccco1.I
• InChI: InChI=1S/C21H28N6O2.HI/c1-3-22-21(25-13-12-23-20(28)19-10-6-15-29-19)24-11-7-14-27-16(2)26-17-8-4-5-9-18(17)27;/h4-6,8-10,15H,3,7,11-14H2,1-2H3,(H,23,28)(H2,22,24,25);1H
• InChIKey: MJTGXEDJYHLQFQ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 96.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.41
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111352047) is N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

The canonical SMILES for N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCNC(=O)c1ccco1.I.

What is the InChIKey of N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

The InChIKey is MJTGXEDJYHLQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2.HI/c1-3-22-21(25-13-12-23-20(28)19-10-6-15-29-19)24-11-7-14-27-16(2)26-17-8-4-5-9-18(17)27;/h4-6,8-10,15H,3,7,11-14H2,1-2H3,(H,23,28)(H2,22,24,25);1H.

What are the key properties of N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 524.41 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111352047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).