2-[[N-ethyl-N'-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H32IN5O2 — CID 111775781

About 2-[[N-ethyl-N'-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-ethyl-N'-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111775781) has the molecular formula C21H32IN5O2 and a molecular weight of 513.42 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-ethyl-N'-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111775781
• Molecular Formula: C21H32IN5O2
• Molecular Weight: 513.42 g/mol
• Exact Mass: 513.16
• IUPAC Name: 2-[[N-ethyl-N'-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN(C)Cc1ccco1)NCC(=O)N(C)C.I
• InChI: InChI=1S/C21H31N5O2.HI/c1-5-22-21(24-14-20(27)25(2)3)23-13-17-9-6-7-10-18(17)15-26(4)16-19-11-8-12-28-19;/h6-12H,5,13-16H2,1-4H3,(H2,22,23,24);1H
• InChIKey: TYWCPTZAPMMATM-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 73.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.42
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[[N-ethyl-N'-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-ethyl-N'-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111775781) is 2-[[N-ethyl-N'-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N-ethyl-N'-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N-ethyl-N'-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\Cc1ccccc1CN(C)Cc1ccco1)NCC(=O)N(C)C.I.

What is the InChIKey of 2-[[N-ethyl-N'-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is TYWCPTZAPMMATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.HI/c1-5-22-21(24-14-20(27)25(2)3)23-13-17-9-6-7-10-18(17)15-26(4)16-19-11-8-12-28-19;/h6-12H,5,13-16H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 2-[[N-ethyl-N'-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N-ethyl-N'-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-ethyl-N'-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111775781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).