N-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide

C21H38IN5O2 — CID 111247194

About N-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide

N-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide (PubChem CID 111247194) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is N-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
• PubChem CID: 111247194
• Molecular Formula: C21H38IN5O2
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.21
• IUPAC Name: N-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
• SMILES: CCN/C(=N\CCN(C(C)C)C(C)C)NCCNC(=O)c1ccc(OC)cc1.I
• InChI: InChI=1S/C21H37N5O2.HI/c1-7-22-21(25-14-15-26(16(2)3)17(4)5)24-13-12-23-20(27)18-8-10-19(28-6)11-9-18;/h8-11,16-17H,7,12-15H2,1-6H3,(H,23,27)(H2,22,24,25);1H
• InChIKey: DZWIQXBKLOMGQB-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	2.72
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-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?

The IUPAC name of N-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide (CID 111247194) is N-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide.

What is the SMILES notation for N-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?

The canonical SMILES for N-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide is CCN/C(=N\CCN(C(C)C)C(C)C)NCCNC(=O)c1ccc(OC)cc1.I.

What is the InChIKey of N-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?

The InChIKey is DZWIQXBKLOMGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-7-22-21(25-14-15-26(16(2)3)17(4)5)24-13-12-23-20(27)18-8-10-19(28-6)11-9-18;/h8-11,16-17H,7,12-15H2,1-6H3,(H,23,27)(H2,22,24,25);1H.

What are the key properties of N-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?

N-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111247194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).