2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H35IN4O — CID 110036998

IUPAC2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC(C)(C)C1CCCCC1.I
InChIInChI=1S/C18H34N4O.HI/c1-6-12-19-17(20-13-16(23)22(4)5)21-14-18(2,3)15-10-8-7-9-11-15;/h6,15H,1,7-14H2,2-5H3,(H2,19,20,21);1H
InChIKeyIESYXXLDKKJWPP-UHFFFAOYSA-N
MW450.41 g/mol
LogP3.02
Rot. Bonds7

About 2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110036998) has the molecular formula C18H35IN4O and a molecular weight of 450.41 g/mol. Its IUPAC name is 2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110036998
Molecular FormulaC18H35IN4O
Molecular Weight450.41 g/mol
Exact Mass450.19
IUPAC Name2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC(C)(C)C1CCCCC1.I
InChIInChI=1S/C18H34N4O.HI/c1-6-12-19-17(20-13-16(23)22(4)5)21-14-18(2,3)15-10-8-7-9-11-15;/h6,15H,1,7-14H2,2-5H3,(H2,19,20,21);1H
InChIKeyIESYXXLDKKJWPP-UHFFFAOYSA-N
XLogP3.02
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110991974
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110991975
2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044918
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111623604
N,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 110036202
N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111314956
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111363838
2-[[[(1-cyclopentylpiperidin-4-yl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039422
N,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 110033568
N,N-dimethyl-2-[[(2-piperidin-1-ylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111364813
2-[[[(2-methoxy-3,3-dimethylbutyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111548401
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043015

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110036998) is 2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)NCC(C)(C)C1CCCCC1.I.
What is the InChIKey of 2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is IESYXXLDKKJWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O.HI/c1-6-12-19-17(20-13-16(23)22(4)5)21-14-18(2,3)15-10-8-7-9-11-15;/h6,15H,1,7-14H2,2-5H3,(H2,19,20,21);1H.
What are the key properties of 2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 450.41 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110036998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).