N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide

C22H37IN4O4 — CID 111644953

About N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide

N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide (PubChem CID 111644953) has the molecular formula C22H37IN4O4 and a molecular weight of 548.47 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
• PubChem CID: 111644953
• Molecular Formula: C22H37IN4O4
• Molecular Weight: 548.47 g/mol
• Exact Mass: 548.19
• IUPAC Name: N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
• SMILES: CCN/C(=N\CCCOCC1CCOCC1)NCCNC(=O)c1cccc(OC)c1.I
• InChI: InChI=1S/C22H36N4O4.HI/c1-3-23-22(25-10-5-13-30-17-18-8-14-29-15-9-18)26-12-11-24-21(27)19-6-4-7-20(16-19)28-2;/h4,6-7,16,18H,3,5,8-15,17H2,1-2H3,(H,24,27)(H2,23,25,26);1H
• InChIKey: SFTGXCGQJXAOOB-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 93.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide (CID 111644953) is N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?

The canonical SMILES for N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide is CCN/C(=N\CCCOCC1CCOCC1)NCCNC(=O)c1cccc(OC)c1.I.

What is the InChIKey of N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?

The InChIKey is SFTGXCGQJXAOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4.HI/c1-3-23-22(25-10-5-13-30-17-18-8-14-29-15-9-18)26-12-11-24-21(27)19-6-4-7-20(16-19)28-2;/h4,6-7,16,18H,3,5,8-15,17H2,1-2H3,(H,24,27)(H2,23,25,26);1H.

What are the key properties of N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?

N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide has a molecular weight of 548.47 g/mol, XLogP of 2.43, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111644953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).