3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

C22H36IN5O — CID 111209113

About 3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (PubChem CID 111209113) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
• PubChem CID: 111209113
• Molecular Formula: C22H36IN5O
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.20
• IUPAC Name: 3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
• SMILES: C/N=C(\NCCC1=CCCCC1)NCc1cccc(C(=O)NCCN(C)C)c1.I
• InChI: InChI=1S/C22H35N5O.HI/c1-23-22(25-13-12-18-8-5-4-6-9-18)26-17-19-10-7-11-20(16-19)21(28)24-14-15-27(2)3;/h7-8,10-11,16H,4-6,9,12-15,17H2,1-3H3,(H,24,28)(H2,23,25,26);1H
• InChIKey: QERWOHWQSRQEIL-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?

The IUPAC name of 3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (CID 111209113) is 3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.

What is the SMILES notation for 3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?

The canonical SMILES for 3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is C/N=C(\NCCC1=CCCCC1)NCc1cccc(C(=O)NCCN(C)C)c1.I.

What is the InChIKey of 3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?

The InChIKey is QERWOHWQSRQEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-23-22(25-13-12-18-8-5-4-6-9-18)26-17-19-10-7-11-20(16-19)21(28)24-14-15-27(2)3;/h7-8,10-11,16H,4-6,9,12-15,17H2,1-3H3,(H,24,28)(H2,23,25,26);1H.

What are the key properties of 3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?

3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111209113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).