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

C23H31IN4O2 — CID 111907756

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

2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111907756) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111907756
• Molecular Formula: C23H31IN4O2
• Molecular Weight: 522.43 g/mol
• Exact Mass: 522.15
• IUPAC Name: 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: Cc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CCOc3ccccc32)c(C)c1.I
• InChI: InChI=1S/C23H30N4O2.HI/c1-16-9-10-18(17(2)13-16)14-24-23(25-15-22(28)27(3)4)26-20-11-12-29-21-8-6-5-7-19(20)21;/h5-10,13,20H,11-12,14-15H2,1-4H3,(H2,24,25,26);1H
• InChIKey: VARARJDXYFSAFP-UHFFFAOYSA-N
• XLogP: 3.57
• 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	522.43
LogP ≤ 5	3.57
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-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111907756) is 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is Cc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CCOc3ccccc32)c(C)c1.I.

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

The InChIKey is VARARJDXYFSAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-16-9-10-18(17(2)13-16)14-24-23(25-15-22(28)27(3)4)26-20-11-12-29-21-8-6-5-7-19(20)21;/h5-10,13,20H,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'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111907756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).