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

C22H28ClIN4O2 — CID 110036774

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

2-[[N'-[(4-chloro-3-methylphenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110036774) has the molecular formula C22H28ClIN4O2 and a molecular weight of 542.85 g/mol. Its IUPAC name is 2-[[N'-[(4-chloro-3-methylphenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[(4-chloro-3-methylphenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110036774
• Molecular Formula: C22H28ClIN4O2
• Molecular Weight: 542.85 g/mol
• Exact Mass: 542.09
• IUPAC Name: 2-[[N'-[(4-chloro-3-methylphenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: Cc1cc(C/N=C(\NCC(=O)N(C)C)NC2CCOc3ccccc32)ccc1Cl.I
• InChI: InChI=1S/C22H27ClN4O2.HI/c1-15-12-16(8-9-18(15)23)13-24-22(25-14-21(28)27(2)3)26-19-10-11-29-20-7-5-4-6-17(19)20;/h4-9,12,19H,10-11,13-14H2,1-3H3,(H2,24,25,26);1H
• InChIKey: RRIDUMYOQJAQIW-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.85
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 2-[[N'-[(4-chloro-3-methylphenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110036774) is 2-[[N'-[(4-chloro-3-methylphenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[N'-[(4-chloro-3-methylphenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is Cc1cc(C/N=C(\NCC(=O)N(C)C)NC2CCOc3ccccc32)ccc1Cl.I.

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

The InChIKey is RRIDUMYOQJAQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2.HI/c1-15-12-16(8-9-18(15)23)13-24-22(25-14-21(28)27(2)3)26-19-10-11-29-20-7-5-4-6-17(19)20;/h4-9,12,19H,10-11,13-14H2,1-3H3,(H2,24,25,26);1H.

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

2-[[N'-[(4-chloro-3-methylphenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 542.85 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[(4-chloro-3-methylphenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110036774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).