2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C23H33IN4O4 — CID 110038306

About 2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110038306) has the molecular formula C23H33IN4O4 and a molecular weight of 556.45 g/mol. Its IUPAC name is 2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110038306
• Molecular Formula: C23H33IN4O4
• Molecular Weight: 556.45 g/mol
• Exact Mass: 556.15
• IUPAC Name: 2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1ccc(C/N=C(\NCC(=O)N(C)C)NC(C)c2cc(OC)ccc2OC)cc1.I
• InChI: InChI=1S/C23H32N4O4.HI/c1-16(20-13-19(30-5)11-12-21(20)31-6)26-23(25-15-22(28)27(2)3)24-14-17-7-9-18(29-4)10-8-17;/h7-13,16H,14-15H2,1-6H3,(H2,24,25,26);1H
• InChIKey: QQNOPGFWYIGJOF-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 84.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.45
LogP ≤ 5	3.21
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110038306) is 2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(C/N=C(\NCC(=O)N(C)C)NC(C)c2cc(OC)ccc2OC)cc1.I.

What is the InChIKey of 2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is QQNOPGFWYIGJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4.HI/c1-16(20-13-19(30-5)11-12-21(20)31-6)26-23(25-15-22(28)27(2)3)24-14-17-7-9-18(29-4)10-8-17;/h7-13,16H,14-15H2,1-6H3,(H2,24,25,26);1H.

What are the key properties of 2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 556.45 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110038306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).