2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H31IN4O — CID 111153157

IUPAC2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CC(C)CC(C)C1.I
InChIInChI=1S/C16H30N4O.HI/c1-12(2)8-17-16(18-9-15(21)19(5)6)20-10-13(3)7-14(4)11-20;/h13-14H,1,7-11H2,2-6H3,(H,17,18);1H
InChIKeyKDGONBBUDREWQL-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.19
Rot. Bonds4

About 2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111153157) has the molecular formula C16H31IN4O and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111153157
Molecular FormulaC16H31IN4O
Molecular Weight422.36 g/mol
Exact Mass422.15
IUPAC Name2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CC(C)CC(C)C1.I
InChIInChI=1S/C16H30N4O.HI/c1-12(2)8-17-16(18-9-15(21)19(5)6)20-10-13(3)7-14(4)11-20;/h13-14H,1,7-11H2,2-6H3,(H,17,18);1H
InChIKeyKDGONBBUDREWQL-UHFFFAOYSA-N
XLogP2.19
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
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

N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 111734965
2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119144378
2-[[6-azaspiro[3.4]octan-6-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046932
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 111367084
2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538827
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961766
2-[[(3-imidazol-1-yl-4-methylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047143
2-[[2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048399
tert-butyl N-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111731025
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111301675
2-[[N-[2-(dimethylamino)-2-oxoethyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119140029
2-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538801

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111153157) is 2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)N1CC(C)CC(C)C1.I.
What is the InChIKey of 2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is KDGONBBUDREWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O.HI/c1-12(2)8-17-16(18-9-15(21)19(5)6)20-10-13(3)7-14(4)11-20;/h13-14H,1,7-11H2,2-6H3,(H,17,18);1H.
What are the key properties of 2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 422.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dimethylpiperidin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111153157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).