3-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C24H32IN5O — CID 111667875

About 3-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111667875) has the molecular formula C24H32IN5O and a molecular weight of 533.46 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
• PubChem CID: 111667875
• Molecular Formula: C24H32IN5O
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.17
• IUPAC Name: 3-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
• SMILES: CCN/C(=N\CCc1c[nH]c2ccccc12)NCCc1cccc(C(=O)N(C)C)c1.I
• InChI: InChI=1S/C24H31N5O.HI/c1-4-25-24(27-15-13-20-17-28-22-11-6-5-10-21(20)22)26-14-12-18-8-7-9-19(16-18)23(30)29(2)3;/h5-11,16-17,28H,4,12-15H2,1-3H3,(H2,25,26,27);1H
• InChIKey: HQIIAGPYMXJNFF-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 72.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

The IUPAC name of 3-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111667875) is 3-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

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

The canonical SMILES for 3-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\CCc1c[nH]c2ccccc12)NCCc1cccc(C(=O)N(C)C)c1.I.

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

The InChIKey is HQIIAGPYMXJNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O.HI/c1-4-25-24(27-15-13-20-17-28-22-11-6-5-10-21(20)22)26-14-12-18-8-7-9-19(16-18)23(30)29(2)3;/h5-11,16-17,28H,4,12-15H2,1-3H3,(H2,25,26,27);1H.

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

3-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111667875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).