3-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C24H42IN5O — CID 111670761

About 3-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111670761) has the molecular formula C24H42IN5O and a molecular weight of 543.54 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
• PubChem CID: 111670761
• Molecular Formula: C24H42IN5O
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.24
• IUPAC Name: 3-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)N1CCCC(C)C1)NCCc1cccc(C(=O)N(C)C)c1.I
• InChI: InChI=1S/C24H41N5O.HI/c1-7-25-23(27-18-24(3,4)29-15-9-10-19(2)17-29)26-14-13-20-11-8-12-21(16-20)22(30)28(5)6;/h8,11-12,16,19H,7,9-10,13-15,17-18H2,1-6H3,(H2,25,26,27);1H
• InChIKey: IIEWLPGLQHCEFR-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

The IUPAC name of 3-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111670761) is 3-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

What is the SMILES notation for 3-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

The canonical SMILES for 3-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\CC(C)(C)N1CCCC(C)C1)NCCc1cccc(C(=O)N(C)C)c1.I.

What is the InChIKey of 3-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

The InChIKey is IIEWLPGLQHCEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O.HI/c1-7-25-23(27-18-24(3,4)29-15-9-10-19(2)17-29)26-14-13-20-11-8-12-21(16-20)22(30)28(5)6;/h8,11-12,16,19H,7,9-10,13-15,17-18H2,1-6H3,(H2,25,26,27);1H.

What are the key properties of 3-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

3-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 543.54 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111670761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).