2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H28IN5O4 — CID 111907162

About 2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111907162) has the molecular formula C21H28IN5O4 and a molecular weight of 541.39 g/mol. Its IUPAC name is 2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111907162
• Molecular Formula: C21H28IN5O4
• Molecular Weight: 541.39 g/mol
• Exact Mass: 541.12
• IUPAC Name: 2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1ccccc1CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(=O)N(C)C.I
• InChI: InChI=1S/C21H27N5O4.HI/c1-25(2)20(27)15-24-21(22-13-12-17-6-4-5-7-19(17)30-3)23-14-16-8-10-18(11-9-16)26(28)29;/h4-11H,12-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: WWDXRNYVLHMACE-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 109.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.39
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111907162) is 2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccccc1CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(=O)N(C)C.I.

What is the InChIKey of 2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is WWDXRNYVLHMACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4.HI/c1-25(2)20(27)15-24-21(22-13-12-17-6-4-5-7-19(17)30-3)23-14-16-8-10-18(11-9-16)26(28)29;/h4-11H,12-15H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 541.39 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111907162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).