2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C23H31IN4O3 — CID 110046458

About 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110046458) has the molecular formula C23H31IN4O3 and a molecular weight of 538.43 g/mol. Its IUPAC name is 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110046458
• Molecular Formula: C23H31IN4O3
• Molecular Weight: 538.43 g/mol
• Exact Mass: 538.14
• IUPAC Name: 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1cc(C)ccc1C/N=C(\NCC(=O)N(C)C)NC1CCOc2ccccc21.I
• InChI: InChI=1S/C23H30N4O3.HI/c1-16-9-10-17(21(13-16)29-4)14-24-23(25-15-22(28)27(2)3)26-19-11-12-30-20-8-6-5-7-18(19)20;/h5-10,13,19H,11-12,14-15H2,1-4H3,(H2,24,25,26);1H
• InChIKey: RUOJWANPBMJVAD-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	3.27
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-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110046458) is 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1cc(C)ccc1C/N=C(\NCC(=O)N(C)C)NC1CCOc2ccccc21.I.

What is the InChIKey of 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is RUOJWANPBMJVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3.HI/c1-16-9-10-17(21(13-16)29-4)14-24-23(25-15-22(28)27(2)3)26-19-11-12-30-20-8-6-5-7-18(19)20;/h5-10,13,19H,11-12,14-15H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 538.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110046458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).