2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

C16H22F2N4O — CID 111965777

IUPAC2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCCc1cc(F)ccc1F
InChIInChI=1S/C16H22F2N4O/c1-4-8-19-16(21-11-15(23)22(2)3)20-9-7-12-10-13(17)5-6-14(12)18/h4-6,10H,1,7-9,11H2,2-3H3,(H2,19,20,21)
InChIKeyMOMNIYMTSLJPNJ-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.32
Rot. Bonds7

About 2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111965777) has the molecular formula C16H22F2N4O and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111965777
Molecular FormulaC16H22F2N4O
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Name2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCCc1cc(F)ccc1F
InChIInChI=1S/C16H22F2N4O/c1-4-8-19-16(21-11-15(23)22(2)3)20-9-7-12-10-13(17)5-6-14(12)18/h4-6,10H,1,7-9,11H2,2-3H3,(H2,19,20,21)
InChIKeyMOMNIYMTSLJPNJ-UHFFFAOYSA-N
XLogP1.32
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.32
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-(2,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111965774
N,N-dimethyl-2-[[(2-phenylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111134445
2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044963
2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111324281
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111548586
2-[[[2-(3-fluorophenoxy)butylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043632
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111343722
N,N-dimethyl-2-[[(2-phenoxyethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111006148
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364792
1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110983285
2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111566788
N,N-dimethyl-2-[[(4-methylsulfanylbutylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111627682

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111965777) is 2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is C=CCN/C(=N\CC(=O)N(C)C)NCCc1cc(F)ccc1F.
What is the InChIKey of 2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is MOMNIYMTSLJPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N4O/c1-4-8-19-16(21-11-15(23)22(2)3)20-9-7-12-10-13(17)5-6-14(12)18/h4-6,10H,1,7-9,11H2,2-3H3,(H2,19,20,21).
What are the key properties of 2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 324.38 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2,5-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111965777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).