N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide

C20H33IN4OS — CID 110041791

IUPACN,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCSC1CCCC(N/C(=N/CC(=O)N(C)C)NC(C)c2ccccc2)C1.I
InChIInChI=1S/C20H32N4OS.HI/c1-15(16-9-6-5-7-10-16)22-20(21-14-19(25)24(2)3)23-17-11-8-12-18(13-17)26-4;/h5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyJRRXKLUEBWXVNG-UHFFFAOYSA-N
MW504.48 g/mol
LogP3.66
Rot. Bonds6

About N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110041791) has the molecular formula C20H33IN4OS and a molecular weight of 504.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110041791
Molecular FormulaC20H33IN4OS
Molecular Weight504.48 g/mol
Exact Mass504.14
IUPAC NameN,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCSC1CCCC(N/C(=N/CC(=O)N(C)C)NC(C)c2ccccc2)C1.I
InChIInChI=1S/C20H32N4OS.HI/c1-15(16-9-6-5-7-10-16)22-20(21-14-19(25)24(2)3)23-17-11-8-12-18(13-17)26-4;/h5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyJRRXKLUEBWXVNG-UHFFFAOYSA-N
XLogP3.66
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 53.66
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
CID 110038944
2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041413
2-[[[(1-cyclopropylpiperidin-4-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038875
2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038646
2-[[(butan-2-ylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110038687
N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110048990
N,N-dimethyl-2-[[(1-phenylethylamino)-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 110042381
2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042587
2-[[[1-(2-chlorophenyl)ethylamino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037834
N,N-dimethyl-2-[[(1-phenylethylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]acetamide
CID 110040982
2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039236
2-[[(2-methoxyethylamino)-[(3-methylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041818

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide (CID 110041791) is N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide is CSC1CCCC(N/C(=N/CC(=O)N(C)C)NC(C)c2ccccc2)C1.I.
What is the InChIKey of N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is JRRXKLUEBWXVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS.HI/c1-15(16-9-6-5-7-10-16)22-20(21-14-19(25)24(2)3)23-17-11-8-12-18(13-17)26-4;/h5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 504.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110041791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).