2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C13H29IN4O4S — CID 110047649

IUPAC2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NC(C)CCS(C)(=O)=O.I
InChIInChI=1S/C13H28N4O4S.HI/c1-11(6-9-22(5,19)20)16-13(14-7-8-21-4)15-10-12(18)17(2)3;/h11H,6-10H2,1-5H3,(H2,14,15,16);1H
InChIKeyHBWYIOZMODDKEV-UHFFFAOYSA-N
MW464.37 g/mol
LogP-0.30
Rot. Bonds9

About 2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110047649) has the molecular formula C13H29IN4O4S and a molecular weight of 464.37 g/mol. Its IUPAC name is 2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110047649
Molecular FormulaC13H29IN4O4S
Molecular Weight464.37 g/mol
Exact Mass464.10
IUPAC Name2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NC(C)CCS(C)(=O)=O.I
InChIInChI=1S/C13H28N4O4S.HI/c1-11(6-9-22(5,19)20)16-13(14-7-8-21-4)15-10-12(18)17(2)3;/h11H,6-10H2,1-5H3,(H2,14,15,16);1H
InChIKeyHBWYIOZMODDKEV-UHFFFAOYSA-N
XLogP-0.30
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(butan-2-ylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111491785
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide
CID 110047660
2-[[(2-methoxyethylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111541180
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047625
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide
CID 110047628
2-[[(2-methoxyethylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111544849
N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110047647
2-[[(butan-2-ylamino)-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545358
2-[[(cyclopentylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047616
2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769420
2-[[(2-ethylbutylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111544775
2-[[(butan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492032

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110047649) is 2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCN/C(=N\CC(=O)N(C)C)NC(C)CCS(C)(=O)=O.I.
What is the InChIKey of 2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is HBWYIOZMODDKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O4S.HI/c1-11(6-9-22(5,19)20)16-13(14-7-8-21-4)15-10-12(18)17(2)3;/h11H,6-10H2,1-5H3,(H2,14,15,16);1H.
What are the key properties of 2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 464.37 g/mol, XLogP of -0.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110047649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).