N,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

C17H33IN4O — CID 110036202

IUPACN,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC1(C)CCCCCC1.I
InChIInChI=1S/C17H32N4O.HI/c1-5-12-18-16(19-13-15(22)21(3)4)20-14-17(2)10-8-6-7-9-11-17;/h5H,1,6-14H2,2-4H3,(H2,18,19,20);1H
InChIKeyXUOJRYTZZRGXCX-UHFFFAOYSA-N
MW436.38 g/mol
LogP2.77
Rot. Bonds6

About N,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110036202) has the molecular formula C17H33IN4O and a molecular weight of 436.38 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110036202
Molecular FormulaC17H33IN4O
Molecular Weight436.38 g/mol
Exact Mass436.17
IUPAC NameN,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC1(C)CCCCCC1.I
InChIInChI=1S/C17H32N4O.HI/c1-5-12-18-16(19-13-15(22)21(3)4)20-14-17(2)10-8-6-7-9-11-17;/h5H,1,6-14H2,2-4H3,(H2,18,19,20);1H
InChIKeyXUOJRYTZZRGXCX-UHFFFAOYSA-N
XLogP2.77
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 52.77
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-[[[(1-ethylcyclobutyl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043590
N,N-dimethyl-2-[[[(2-methylthiolan-2-yl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 110046837
N,N-dimethyl-2-[[[(1-phenylcyclopentyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111363744
2-methyl-1-[(1-methylcyclopentyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111759252
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110991974
N,N-dimethyl-2-[[(2-piperidin-1-ylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111364813
2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036998
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111343722
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110991975
2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043568
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111363838
N,N-dimethyl-2-[[[(2-methyloxolan-2-yl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 110045135

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (CID 110036202) is N,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)NCC1(C)CCCCCC1.I.
What is the InChIKey of N,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is XUOJRYTZZRGXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O.HI/c1-5-12-18-16(19-13-15(22)21(3)4)20-14-17(2)10-8-6-7-9-11-17;/h5H,1,6-14H2,2-4H3,(H2,18,19,20);1H.
What are the key properties of N,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 436.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110036202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).