N-[3-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C23H30IN5O3 — CID 111674553

About N-[3-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[3-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111674553) has the molecular formula C23H30IN5O3 and a molecular weight of 551.43 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 111674553
• Molecular Formula: C23H30IN5O3
• Molecular Weight: 551.43 g/mol
• Exact Mass: 551.14
• IUPAC Name: N-[3-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• SMILES: CCC(CC)c1cc(CN/C(=N\C)NCc2cccc(NC(=O)c3ccco3)c2)on1.I
• InChI: InChI=1S/C23H29N5O3.HI/c1-4-17(5-2)20-13-19(31-28-20)15-26-23(24-3)25-14-16-8-6-9-18(12-16)27-22(29)21-10-7-11-30-21;/h6-13,17H,4-5,14-15H2,1-3H3,(H,27,29)(H2,24,25,26);1H
• InChIKey: DWOQOICMVBKPKJ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 104.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.43
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 N-[3-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111674553) is N-[3-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is CCC(CC)c1cc(CN/C(=N\C)NCc2cccc(NC(=O)c3ccco3)c2)on1.I.

What is the InChIKey of N-[3-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The InChIKey is DWOQOICMVBKPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3.HI/c1-4-17(5-2)20-13-19(31-28-20)15-26-23(24-3)25-14-16-8-6-9-18(12-16)27-22(29)21-10-7-11-30-21;/h6-13,17H,4-5,14-15H2,1-3H3,(H,27,29)(H2,24,25,26);1H.

What are the key properties of N-[3-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

N-[3-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 551.43 g/mol, XLogP of 4.91, 9 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-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111674553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).