3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide

C19H28N4O — CID 109443781

IUPAC3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)N1CC2CCCCC2C1
InChIInChI=1S/C19H28N4O/c1-2-21-19(23-12-16-7-3-4-8-17(16)13-23)22-11-14-6-5-9-15(10-14)18(20)24/h5-6,9-10,16-17H,2-4,7-8,11-13H2,1H3,(H2,20,24)(H,21,22)
InChIKeyAVBZEVVHFLPDPI-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.37
Rot. Bonds4

About 3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide

3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide (PubChem CID 109443781) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide
PubChem CID109443781
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)N1CC2CCCCC2C1
InChIInChI=1S/C19H28N4O/c1-2-21-19(23-12-16-7-3-4-8-17(16)13-23)22-11-14-6-5-9-15(10-14)18(20)24/h5-6,9-10,16-17H,2-4,7-8,11-13H2,1H3,(H2,20,24)(H,21,22)
InChIKeyAVBZEVVHFLPDPI-UHFFFAOYSA-N
XLogP2.37
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.37
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'}

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Related Compounds

3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109441930
3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 110955462
N-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 109444016
N-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441936
ethyl 4-[N'-[(3-carbamoylphenyl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111162722
3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111740827
N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441928
2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109444378
N-ethyl-3-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111143934
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109444369
3-[[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]methyl]benzamide
CID 109481109
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444368

Frequently Asked Questions

What is the IUPAC name of 3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of 3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide (CID 109443781) is 3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for 3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1cccc(C(N)=O)c1)N1CC2CCCCC2C1.
What is the InChIKey of 3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide?
The InChIKey is AVBZEVVHFLPDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-2-21-19(23-12-16-7-3-4-8-17(16)13-23)22-11-14-6-5-9-15(10-14)18(20)24/h5-6,9-10,16-17H,2-4,7-8,11-13H2,1H3,(H2,20,24)(H,21,22).
What are the key properties of 3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide?
3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide has a molecular weight of 328.46 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 109443781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).