2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide

C20H38N4O2S — CID 110042951

IUPAC2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCS(=O)C1CCCC(N/C(=N/CC(=O)N(C)C)NCC2CCCCC2)C1
InChIInChI=1S/C20H38N4O2S/c1-4-27(26)18-12-8-11-17(13-18)23-20(22-15-19(25)24(2)3)21-14-16-9-6-5-7-10-16/h16-18H,4-15H2,1-3H3,(H2,21,22,23)
InChIKeyHJXOEVYXSWPFGS-UHFFFAOYSA-N
MW398.62 g/mol
LogP2.27
Rot. Bonds7

About 2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide

2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110042951) has the molecular formula C20H38N4O2S and a molecular weight of 398.62 g/mol. Its IUPAC name is 2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110042951
Molecular FormulaC20H38N4O2S
Molecular Weight398.62 g/mol
Exact Mass398.27
IUPAC Name2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCS(=O)C1CCCC(N/C(=N/CC(=O)N(C)C)NCC2CCCCC2)C1
InChIInChI=1S/C20H38N4O2S/c1-4-27(26)18-12-8-11-17(13-18)23-20(22-15-19(25)24(2)3)21-14-16-9-6-5-7-10-16/h16-18H,4-15H2,1-3H3,(H2,21,22,23)
InChIKeyHJXOEVYXSWPFGS-UHFFFAOYSA-N
XLogP2.27
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042950
2-[[(cyclopentylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042908
1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437753
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110057051
2-[[ethylamino-[(3-ethylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041706
ethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate
CID 110040143
1-[(4-ethylcyclohexyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440066
tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 110040589
2-[[(cyclohexylmethylamino)-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039619
2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039155

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide (CID 110042951) is 2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide is CCS(=O)C1CCCC(N/C(=N/CC(=O)N(C)C)NCC2CCCCC2)C1.
What is the InChIKey of 2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is HJXOEVYXSWPFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2S/c1-4-27(26)18-12-8-11-17(13-18)23-20(22-15-19(25)24(2)3)21-14-16-9-6-5-7-10-16/h16-18H,4-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 398.62 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110042951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).