N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

C22H31IN4O3 — CID 111620211

About N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111620211) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 111620211
• Molecular Formula: C22H31IN4O3
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.14
• IUPAC Name: N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)c1ccco1)NCC1CCCOC1c1ccc(C)cc1.I
• InChI: InChI=1S/C22H30N4O3.HI/c1-16-7-9-17(10-8-16)20-18(5-3-14-29-20)15-26-22(23-2)25-12-11-24-21(27)19-6-4-13-28-19;/h4,6-10,13,18,20H,3,5,11-12,14-15H2,1-2H3,(H,24,27)(H2,23,25,26);1H
• InChIKey: HLZXXGRXMKCUTP-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 87.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	3.27
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'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111620211) is N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

The canonical SMILES for N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is C/N=C(\NCCNC(=O)c1ccco1)NCC1CCCOC1c1ccc(C)cc1.I.

What is the InChIKey of N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

The InChIKey is HLZXXGRXMKCUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-16-7-9-17(10-8-16)20-18(5-3-14-29-20)15-26-22(23-2)25-12-11-24-21(27)19-6-4-13-28-19;/h4,6-10,13,18,20H,3,5,11-12,14-15H2,1-2H3,(H,24,27)(H2,23,25,26);1H.

What are the key properties of N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111620211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).