N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

C20H29IN4O4 — CID 111679711

About N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111679711) has the molecular formula C20H29IN4O4 and a molecular weight of 516.38 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 111679711
• Molecular Formula: C20H29IN4O4
• Molecular Weight: 516.38 g/mol
• Exact Mass: 516.12
• IUPAC Name: N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCNC(=O)c1ccco1.I
• InChI: InChI=1S/C20H28N4O4.HI/c1-4-21-20(23-11-10-22-19(25)18-9-6-12-27-18)24-14-15(2)28-17-8-5-7-16(13-17)26-3;/h5-9,12-13,15H,4,10-11,14H2,1-3H3,(H,22,25)(H2,21,23,24);1H
• InChIKey: MKVBRSDMTZPEKC-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 97.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.38
LogP ≤ 5	2.66
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'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111679711) is N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCNC(=O)c1ccco1.I.

What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

The InChIKey is MKVBRSDMTZPEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4.HI/c1-4-21-20(23-11-10-22-19(25)18-9-6-12-27-18)24-14-15(2)28-17-8-5-7-16(13-17)26-3;/h5-9,12-13,15H,4,10-11,14H2,1-3H3,(H,22,25)(H2,21,23,24);1H.

What are the key properties of N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 516.38 g/mol, XLogP of 2.66, 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'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111679711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).