2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H23F2IN4O — CID 111324281

IUPAC2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC(C)c1ccc(F)c(F)c1.I
InChIInChI=1S/C16H22F2N4O.HI/c1-5-8-19-16(20-10-15(23)22(3)4)21-11(2)12-6-7-13(17)14(18)9-12;/h5-7,9,11H,1,8,10H2,2-4H3,(H2,19,20,21);1H
InChIKeyXGBMIXMFVGMFKJ-UHFFFAOYSA-N
MW452.29 g/mol
LogP2.45
Rot. Bonds6

About 2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111324281) has the molecular formula C16H23F2IN4O and a molecular weight of 452.29 g/mol. Its IUPAC name is 2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111324281
Molecular FormulaC16H23F2IN4O
Molecular Weight452.29 g/mol
Exact Mass452.09
IUPAC Name2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC(C)c1ccc(F)c(F)c1.I
InChIInChI=1S/C16H22F2N4O.HI/c1-5-8-19-16(20-10-15(23)22(3)4)21-11(2)12-6-7-13(17)14(18)9-12;/h5-7,9,11H,1,8,10H2,2-4H3,(H2,19,20,21);1H
InChIKeyXGBMIXMFVGMFKJ-UHFFFAOYSA-N
XLogP2.45
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 52.45
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-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111324190
N,N-dimethyl-2-[[[2-(4-methylphenyl)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111622059
2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111965777
2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045717
2-[[[1-(4-chlorophenyl)ethylamino]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119139969
2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111195585
2-[[ethylamino-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111371698
2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043917
2-[[[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039981
2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045699
2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037744
2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043632

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111324281) is 2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)NC(C)c1ccc(F)c(F)c1.I.
What is the InChIKey of 2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is XGBMIXMFVGMFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N4O.HI/c1-5-8-19-16(20-10-15(23)22(3)4)21-11(2)12-6-7-13(17)14(18)9-12;/h5-7,9,11H,1,8,10H2,2-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 452.29 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111324281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).