N,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

C17H32IN5O — CID 110040913

IUPACN,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC1CCN(CC(=C)C)CC1.I
InChIInChI=1S/C17H31N5O.HI/c1-6-9-18-17(19-12-16(23)21(4)5)20-15-7-10-22(11-8-15)13-14(2)3;/h6,15H,1-2,7-13H2,3-5H3,(H2,18,19,20);1H
InChIKeyCVKPAHKFWFDFDG-UHFFFAOYSA-N
MW449.38 g/mol
LogP1.45
Rot. Bonds7

About N,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110040913) has the molecular formula C17H32IN5O and a molecular weight of 449.38 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110040913
Molecular FormulaC17H32IN5O
Molecular Weight449.38 g/mol
Exact Mass449.17
IUPAC NameN,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC1CCN(CC(=C)C)CC1.I
InChIInChI=1S/C17H31N5O.HI/c1-6-9-18-17(19-12-16(23)21(4)5)20-15-7-10-22(11-8-15)13-14(2)3;/h6,15H,1-2,7-13H2,3-5H3,(H2,18,19,20);1H
InChIKeyCVKPAHKFWFDFDG-UHFFFAOYSA-N
XLogP1.45
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 51.45
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040907
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110991974
2-[[[(1-cyclopentylpiperidin-4-yl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039422
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110991975
N,N-dimethyl-2-[[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 110039358
2-[[(2-ethylhexylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110040870
2-[[[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039981
2-[[[(1-butylpiperidin-4-yl)amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040476
2-[[[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040007
2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040739
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate
CID 111908659
2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038844

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (CID 110040913) is N,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)NC1CCN(CC(=C)C)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is CVKPAHKFWFDFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O.HI/c1-6-9-18-17(19-12-16(23)21(4)5)20-15-7-10-22(11-8-15)13-14(2)3;/h6,15H,1-2,7-13H2,3-5H3,(H2,18,19,20);1H.
What are the key properties of N,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110040913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).