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

C19H30IN5O3 — CID 111675835

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

N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111675835) has the molecular formula C19H30IN5O3 and a molecular weight of 503.39 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 111675835
• Molecular Formula: C19H30IN5O3
• Molecular Weight: 503.39 g/mol
• Exact Mass: 503.14
• IUPAC Name: N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C(CC)CC)no1)NCCNC(=O)c1ccco1.I
• InChI: InChI=1S/C19H29N5O3.HI/c1-4-14(5-2)16-12-15(27-24-16)13-23-19(20-6-3)22-10-9-21-18(25)17-8-7-11-26-17;/h7-8,11-12,14H,4-6,9-10,13H2,1-3H3,(H,21,25)(H2,20,22,23);1H
• InChIKey: VWLJXZVNLQRSFU-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 104.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	3.27
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-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111675835) is N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

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

The canonical SMILES for N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cc(C(CC)CC)no1)NCCNC(=O)c1ccco1.I.

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

The InChIKey is VWLJXZVNLQRSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3.HI/c1-4-14(5-2)16-12-15(27-24-16)13-23-19(20-6-3)22-10-9-21-18(25)17-8-7-11-26-17;/h7-8,11-12,14H,4-6,9-10,13H2,1-3H3,(H,21,25)(H2,20,22,23);1H.

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

N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 503.39 g/mol, XLogP of 3.27, 10 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-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111675835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).