N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C22H35IN4O4 — CID 111646675

About N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 111646675) has the molecular formula C22H35IN4O4 and a molecular weight of 546.45 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• PubChem CID: 111646675
• Molecular Formula: C22H35IN4O4
• Molecular Weight: 546.45 g/mol
• Exact Mass: 546.17
• IUPAC Name: N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCOC1)NCc1cccc(NC(=O)C2CCCO2)c1.I
• InChI: InChI=1S/C22H34N4O4.HI/c1-23-22(24-9-4-10-28-15-18-8-12-29-16-18)25-14-17-5-2-6-19(13-17)26-21(27)20-7-3-11-30-20;/h2,5-6,13,18,20H,3-4,7-12,14-16H2,1H3,(H,26,27)(H2,23,24,25);1H
• InChIKey: QJVMKWMEIBKRIK-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 93.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.45
LogP ≤ 5	2.53
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-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 111646675) is N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is C/N=C(\NCCCOCC1CCOC1)NCc1cccc(NC(=O)C2CCCO2)c1.I.

What is the InChIKey of N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The InChIKey is QJVMKWMEIBKRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4.HI/c1-23-22(24-9-4-10-28-15-18-8-12-29-16-18)25-14-17-5-2-6-19(13-17)26-21(27)20-7-3-11-30-20;/h2,5-6,13,18,20H,3-4,7-12,14-16H2,1H3,(H,26,27)(H2,23,24,25);1H.

What are the key properties of N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 546.45 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 111646675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).