2-[[[(1-ethylsulfonylpiperidin-4-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H38IN5O3S — CID 110039052

IUPAC2-[[[(1-ethylsulfonylpiperidin-4-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCS(=O)(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NC2CCCCC2C)CC1.I
InChIInChI=1S/C19H37N5O3S.HI/c1-5-28(26,27)24-12-10-16(11-13-24)21-19(20-14-18(25)23(3)4)22-17-9-7-6-8-15(17)2;/h15-17H,5-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyRCFJOKQIOVEUPU-UHFFFAOYSA-N
MW543.52 g/mol
LogP1.62
Rot. Bonds6

About 2-[[[(1-ethylsulfonylpiperidin-4-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(1-ethylsulfonylpiperidin-4-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110039052) has the molecular formula C19H38IN5O3S and a molecular weight of 543.52 g/mol. Its IUPAC name is 2-[[[(1-ethylsulfonylpiperidin-4-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(1-ethylsulfonylpiperidin-4-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110039052
Molecular FormulaC19H38IN5O3S
Molecular Weight543.52 g/mol
Exact Mass543.17
IUPAC Name2-[[[(1-ethylsulfonylpiperidin-4-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCS(=O)(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NC2CCCCC2C)CC1.I
InChIInChI=1S/C19H37N5O3S.HI/c1-5-28(26,27)24-12-10-16(11-13-24)21-19(20-14-18(25)23(3)4)22-17-9-7-6-8-15(17)2;/h15-17H,5-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyRCFJOKQIOVEUPU-UHFFFAOYSA-N
XLogP1.62
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[[[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide
CID 110039687
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[(1-phenylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110040324
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 111769730
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-(thian-3-ylamino)methylidene]amino]acetamide
CID 110042657
2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662
2-[[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041105
1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide
CID 110054177
2-[[(cyclopentylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119116690
N,N-dimethyl-2-[[(3-methylbutylamino)-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 111494855
1-ethylsulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 40516825
2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110047520
2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039186

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1-ethylsulfonylpiperidin-4-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(1-ethylsulfonylpiperidin-4-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110039052) is 2-[[[(1-ethylsulfonylpiperidin-4-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(1-ethylsulfonylpiperidin-4-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(1-ethylsulfonylpiperidin-4-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCS(=O)(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NC2CCCCC2C)CC1.I.
What is the InChIKey of 2-[[[(1-ethylsulfonylpiperidin-4-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is RCFJOKQIOVEUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O3S.HI/c1-5-28(26,27)24-12-10-16(11-13-24)21-19(20-14-18(25)23(3)4)22-17-9-7-6-8-15(17)2;/h15-17H,5-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[[[(1-ethylsulfonylpiperidin-4-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(1-ethylsulfonylpiperidin-4-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 543.52 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1-ethylsulfonylpiperidin-4-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110039052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).