2-[[N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C20H33IN4O2S — CID 110045014

About 2-[[N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110045014) has the molecular formula C20H33IN4O2S and a molecular weight of 520.48 g/mol. Its IUPAC name is 2-[[N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110045014
• Molecular Formula: C20H33IN4O2S
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.14
• IUPAC Name: 2-[[N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CSCCN/C(=N\Cc1ccc(C)cc1OCC1CC1)NCC(=O)N(C)C.I
• InChI: InChI=1S/C20H32N4O2S.HI/c1-15-5-8-17(18(11-15)26-14-16-6-7-16)12-22-20(21-9-10-27-4)23-13-19(25)24(2)3;/h5,8,11,16H,6-7,9-10,12-14H2,1-4H3,(H2,21,22,23);1H
• InChIKey: GUCFSQMCYMEOJK-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110045014) is 2-[[N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CSCCN/C(=N\Cc1ccc(C)cc1OCC1CC1)NCC(=O)N(C)C.I.

What is the InChIKey of 2-[[N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is GUCFSQMCYMEOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S.HI/c1-15-5-8-17(18(11-15)26-14-16-6-7-16)12-22-20(21-9-10-27-4)23-13-19(25)24(2)3;/h5,8,11,16H,6-7,9-10,12-14H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 2-[[N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 520.48 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110045014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).