2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

C19H28FIN4O — CID 109443772

IUPAC2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)N1CC2CCCCC2C1.I
InChIInChI=1S/C19H27FN4O.HI/c1-2-21-19(24-12-14-5-3-4-6-15(14)13-24)22-11-18(25)23-17-9-7-16(20)8-10-17;/h7-10,14-15H,2-6,11-13H2,1H3,(H,21,22)(H,23,25);1H
InChIKeyLJCOSPDBQIDXSD-UHFFFAOYSA-N
MW474.36 g/mol
LogP3.47
Rot. Bonds4

About 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 109443772) has the molecular formula C19H28FIN4O and a molecular weight of 474.36 g/mol. Its IUPAC name is 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID109443772
Molecular FormulaC19H28FIN4O
Molecular Weight474.36 g/mol
Exact Mass474.13
IUPAC Name2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)N1CC2CCCCC2C1.I
InChIInChI=1S/C19H27FN4O.HI/c1-2-21-19(24-12-14-5-3-4-6-15(14)13-24)22-11-18(25)23-17-9-7-16(20)8-10-17;/h7-10,14-15H,2-6,11-13H2,1H3,(H,21,22)(H,23,25);1H
InChIKeyLJCOSPDBQIDXSD-UHFFFAOYSA-N
XLogP3.47
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.47
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-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111741699
tert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729718
2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 109449560
2-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111165300
2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111185614
N-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 109444016
2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 110962985
2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 110981151
2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111148586
tert-butyl 3-[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466096
2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111138849
2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111924814

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (CID 109443772) is 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)cc1)N1CC2CCCCC2C1.I.
What is the InChIKey of 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is LJCOSPDBQIDXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O.HI/c1-2-21-19(24-12-14-5-3-4-6-15(14)13-24)22-11-18(25)23-17-9-7-16(20)8-10-17;/h7-10,14-15H,2-6,11-13H2,1H3,(H,21,22)(H,23,25);1H.
What are the key properties of 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 474.36 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 109443772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).