2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H32ClIN4O2S — CID 110034502

About 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110034502) has the molecular formula C20H32ClIN4O2S and a molecular weight of 554.93 g/mol. Its IUPAC name is 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110034502
• Molecular Formula: C20H32ClIN4O2S
• Molecular Weight: 554.93 g/mol
• Exact Mass: 554.10
• IUPAC Name: 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COCCC1(CN/C(=N\CC(=O)N(C)C)NCCSc2ccc(Cl)cc2)CC1.I
• InChI: InChI=1S/C20H31ClN4O2S.HI/c1-25(2)18(26)14-23-19(24-15-20(8-9-20)10-12-27-3)22-11-13-28-17-6-4-16(21)5-7-17;/h4-7H,8-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: XOSRZMDTKKUOBD-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.93
LogP ≤ 5	3.49
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-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110034502) is 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCC1(CN/C(=N\CC(=O)N(C)C)NCCSc2ccc(Cl)cc2)CC1.I.

What is the InChIKey of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is XOSRZMDTKKUOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O2S.HI/c1-25(2)18(26)14-23-19(24-15-20(8-9-20)10-12-27-3)22-11-13-28-17-6-4-16(21)5-7-17;/h4-7H,8-15H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 554.93 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110034502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).