2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide

C20H31ClN4O2S — CID 110049474

IUPAC2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NCCSc1ccc(Cl)cc1)N(C)CC1CCOCC1
InChIInChI=1S/C20H31ClN4O2S/c1-24(2)19(26)14-23-20(25(3)15-16-8-11-27-12-9-16)22-10-13-28-18-6-4-17(21)5-7-18/h4-7,16H,8-15H2,1-3H3,(H,22,23)
InChIKeyUGAXHPGWPMLEOY-UHFFFAOYSA-N
MW427.01 g/mol
LogP2.82
Rot. Bonds8

About 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide

2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110049474) has the molecular formula C20H31ClN4O2S and a molecular weight of 427.01 g/mol. Its IUPAC name is 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110049474
Molecular FormulaC20H31ClN4O2S
Molecular Weight427.01 g/mol
Exact Mass426.19
IUPAC Name2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NCCSc1ccc(Cl)cc1)N(C)CC1CCOCC1
InChIInChI=1S/C20H31ClN4O2S/c1-24(2)19(26)14-23-20(25(3)15-16-8-11-27-12-9-16)22-10-13-28-18-6-4-17(21)5-7-18/h4-7,16H,8-15H2,1-3H3,(H,22,23)
InChIKeyUGAXHPGWPMLEOY-UHFFFAOYSA-N
XLogP2.82
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.01
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110061189
2-[[(cyclohexylmethylamino)-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049497
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111363877
2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109382166
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111763983
N,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110049809
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047625
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034502
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842810
3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111372132
1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111786234
2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 109382961

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide (CID 110049474) is 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(/NCCSc1ccc(Cl)cc1)N(C)CC1CCOCC1.
What is the InChIKey of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is UGAXHPGWPMLEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O2S/c1-24(2)19(26)14-23-20(25(3)15-16-8-11-27-12-9-16)22-10-13-28-18-6-4-17(21)5-7-18/h4-7,16H,8-15H2,1-3H3,(H,22,23).
What are the key properties of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 427.01 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110049474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).