2-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C20H34IN5O4S — CID 110034976

About 2-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110034976) has the molecular formula C20H34IN5O4S and a molecular weight of 567.49 g/mol. Its IUPAC name is 2-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110034976
• Molecular Formula: C20H34IN5O4S
• Molecular Weight: 567.49 g/mol
• Exact Mass: 567.14
• IUPAC Name: 2-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COCCC1(CN/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCC(=O)N(C)C)CCC1.I
• InChI: InChI=1S/C20H33N5O4S.HI/c1-25(2)18(26)14-23-19(24-15-20(9-4-10-20)11-12-29-3)22-13-16-5-7-17(8-6-16)30(21,27)28;/h5-8H,4,9-15H2,1-3H3,(H2,21,27,28)(H2,22,23,24);1H
• InChIKey: PXKFWFGSANWMKJ-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 126.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.49
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	3
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-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110034976) is 2-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COCCC1(CN/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCC(=O)N(C)C)CCC1.I.

What is the InChIKey of 2-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is PXKFWFGSANWMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O4S.HI/c1-25(2)18(26)14-23-19(24-15-20(9-4-10-20)11-12-29-3)22-13-16-5-7-17(8-6-16)30(21,27)28;/h5-8H,4,9-15H2,1-3H3,(H2,21,27,28)(H2,22,23,24);1H.

What are the key properties of 2-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 567.49 g/mol, XLogP of 1.28, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110034976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).