2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H23F2IN4O — CID 110048241

IUPAC2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CCc2c(F)cc(F)cc2C1.I
InChIInChI=1S/C17H22F2N4O.HI/c1-4-6-20-17(21-10-16(24)22(2)3)23-7-5-14-12(11-23)8-13(18)9-15(14)19;/h4,8-9H,1,5-7,10-11H2,2-3H3,(H,20,21);1H
InChIKeyVCYDJIVHEVNPKY-UHFFFAOYSA-N
MW464.30 g/mol
LogP2.16
Rot. Bonds4

About 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110048241) has the molecular formula C17H23F2IN4O and a molecular weight of 464.30 g/mol. Its IUPAC name is 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110048241
Molecular FormulaC17H23F2IN4O
Molecular Weight464.30 g/mol
Exact Mass464.09
IUPAC Name2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CCc2c(F)cc(F)cc2C1.I
InChIInChI=1S/C17H22F2N4O.HI/c1-4-6-20-17(21-10-16(24)22(2)3)23-7-5-14-12(11-23)8-13(18)9-15(14)19;/h4,8-9H,1,5-7,10-11H2,2-3H3,(H,20,21);1H
InChIKeyVCYDJIVHEVNPKY-UHFFFAOYSA-N
XLogP2.16
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 52.16
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

2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048222
2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048248
ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162997
2-[[6-azaspiro[3.4]octan-6-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046960
2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048640
N,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111373840
1-(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 126790269
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111166625
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043015
2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111492271
N,N-dimethyl-2-[[[2-(oxolan-2-yl)morpholin-4-yl]-(prop-2-enylamino)methylidene]amino]acetamide
CID 110046227
N,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 110041878

Frequently Asked Questions

What is the IUPAC name of 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110048241) is 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)N1CCc2c(F)cc(F)cc2C1.I.
What is the InChIKey of 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is VCYDJIVHEVNPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O.HI/c1-4-6-20-17(21-10-16(24)22(2)3)23-7-5-14-12(11-23)8-13(18)9-15(14)19;/h4,8-9H,1,5-7,10-11H2,2-3H3,(H,20,21);1H.
What are the key properties of 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 464.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110048241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).