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

C25H45IN6O — CID 111937084

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

3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (PubChem CID 111937084) has the molecular formula C25H45IN6O and a molecular weight of 572.58 g/mol. Its IUPAC name is 3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
• PubChem CID: 111937084
• Molecular Formula: C25H45IN6O
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.27
• IUPAC Name: 3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(C(=O)NCCN(C)C)c1)NCC(C(C)C)N1CCCCCC1.I
• InChI: InChI=1S/C25H44N6O.HI/c1-20(2)23(31-14-8-6-7-9-15-31)19-29-25(26-3)28-18-21-11-10-12-22(17-21)24(32)27-13-16-30(4)5;/h10-12,17,20,23H,6-9,13-16,18-19H2,1-5H3,(H,27,32)(H2,26,28,29);1H
• InChIKey: YWTRTUNQGRRCIS-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 72.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

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

The IUPAC name of 3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (CID 111937084) is 3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.

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

The canonical SMILES for 3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is C/N=C(\NCc1cccc(C(=O)NCCN(C)C)c1)NCC(C(C)C)N1CCCCCC1.I.

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

The InChIKey is YWTRTUNQGRRCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N6O.HI/c1-20(2)23(31-14-8-6-7-9-15-31)19-29-25(26-3)28-18-21-11-10-12-22(17-21)24(32)27-13-16-30(4)5;/h10-12,17,20,23H,6-9,13-16,18-19H2,1-5H3,(H,27,32)(H2,26,28,29);1H.

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

3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide has a molecular weight of 572.58 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111937084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).