2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H30FIN4O — CID 111842417

IUPAC2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccccc1F)NC1CC2CCC1C2.I
InChIInChI=1S/C20H29FN4O.HI/c1-25(2)19(26)13-23-20(24-18-12-14-7-8-16(18)11-14)22-10-9-15-5-3-4-6-17(15)21;/h3-6,14,16,18H,7-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyMYBUBKNPBOAVKD-UHFFFAOYSA-N
MW488.39 g/mol
LogP2.80
Rot. Bonds6

About 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111842417) has the molecular formula C20H30FIN4O and a molecular weight of 488.39 g/mol. Its IUPAC name is 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111842417
Molecular FormulaC20H30FIN4O
Molecular Weight488.39 g/mol
Exact Mass488.14
IUPAC Name2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccccc1F)NC1CC2CCC1C2.I
InChIInChI=1S/C20H29FN4O.HI/c1-25(2)19(26)13-23-20(24-18-12-14-7-8-16(18)11-14)22-10-9-15-5-3-4-6-17(15)21;/h3-6,14,16,18H,7-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyMYBUBKNPBOAVKD-UHFFFAOYSA-N
XLogP2.80
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 52.80
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'}

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Related Compounds

2-[[(cyclopentylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842415
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842495
2-[[(2-bicyclo[2.2.1]heptanylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111494418
2-[[(butan-2-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111545459
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110045225
2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842767
N-[2-(2-fluorophenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 47014220
2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111566788
2-[[(cyclopentylamino)-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111841832
2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111770084
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037214
2-[[(2-bicyclo[2.2.1]heptanylamino)-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039186

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111842417) is 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1ccccc1F)NC1CC2CCC1C2.I.
What is the InChIKey of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is MYBUBKNPBOAVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O.HI/c1-25(2)19(26)13-23-20(24-18-12-14-7-8-16(18)11-14)22-10-9-15-5-3-4-6-17(15)21;/h3-6,14,16,18H,7-13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 488.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111842417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).