N-[2-[[N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C21H31IN6O — CID 111926929

About N-[2-[[N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111926929) has the molecular formula C21H31IN6O and a molecular weight of 510.42 g/mol. Its IUPAC name is N-[2-[[N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
• PubChem CID: 111926929
• Molecular Formula: C21H31IN6O
• Molecular Weight: 510.42 g/mol
• Exact Mass: 510.16
• IUPAC Name: N-[2-[[N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
• SMILES: CCN/C(=N\CCc1nccn1Cc1ccccc1)NCCNC(=O)C1CC1.I
• InChI: InChI=1S/C21H30N6O.HI/c1-2-22-21(26-13-12-24-20(28)18-8-9-18)25-11-10-19-23-14-15-27(19)16-17-6-4-3-5-7-17;/h3-7,14-15,18H,2,8-13,16H2,1H3,(H,24,28)(H2,22,25,26);1H
• InChIKey: SBJFGWLVOPNMMP-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 83.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?

The IUPAC name of N-[2-[[N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111926929) is N-[2-[[N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

What is the SMILES notation for N-[2-[[N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?

The canonical SMILES for N-[2-[[N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\CCc1nccn1Cc1ccccc1)NCCNC(=O)C1CC1.I.

What is the InChIKey of N-[2-[[N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?

The InChIKey is SBJFGWLVOPNMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O.HI/c1-2-22-21(26-13-12-24-20(28)18-8-9-18)25-11-10-19-23-14-15-27(19)16-17-6-4-3-5-7-17;/h3-7,14-15,18H,2,8-13,16H2,1H3,(H,24,28)(H2,22,25,26);1H.

What are the key properties of N-[2-[[N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?

N-[2-[[N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 2.17, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111926929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).