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

C21H33IN4O — CID 109441930

IUPAC3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)N2CC3CCCCC3C2)c1.I
InChIInChI=1S/C21H32N4O.HI/c1-3-22-20(26)17-11-7-8-16(12-17)13-24-21(23-4-2)25-14-18-9-5-6-10-19(18)15-25;/h7-8,11-12,18-19H,3-6,9-10,13-15H2,1-2H3,(H,22,26)(H,23,24);1H
InChIKeyMFBBZTIXXKKRNV-UHFFFAOYSA-N
MW484.43 g/mol
LogP3.64
Rot. Bonds5

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

3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide (PubChem CID 109441930) has the molecular formula C21H33IN4O and a molecular weight of 484.43 g/mol. Its IUPAC name is 3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
PubChem CID109441930
Molecular FormulaC21H33IN4O
Molecular Weight484.43 g/mol
Exact Mass484.17
IUPAC Name3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)N2CC3CCCCC3C2)c1.I
InChIInChI=1S/C21H32N4O.HI/c1-3-22-20(26)17-11-7-8-16(12-17)13-24-21(23-4-2)25-14-18-9-5-6-10-19(18)15-25;/h7-8,11-12,18-19H,3-6,9-10,13-15H2,1-2H3,(H,22,26)(H,23,24);1H
InChIKeyMFBBZTIXXKKRNV-UHFFFAOYSA-N
XLogP3.64
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.64
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

3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide
CID 109443781
3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109441728
N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111550813
N-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 109444016
N-ethyl-3-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111143934
N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441928
N-ethyl-3-[[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 111723799
N-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441936
methyl 1-[N-ethyl-N'-[[3-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253537
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-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 109442346
3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide
CID 111212019

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]-N-ethylbenzamide;hydroiodide?
The IUPAC name of 3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide (CID 109441930) is 3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide is CCNC(=O)c1cccc(C/N=C(\NCC)N2CC3CCCCC3C2)c1.I.
What is the InChIKey of 3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The InChIKey is MFBBZTIXXKKRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O.HI/c1-3-22-20(26)17-11-7-8-16(12-17)13-24-21(23-4-2)25-14-18-9-5-6-10-19(18)15-25;/h7-8,11-12,18-19H,3-6,9-10,13-15H2,1-2H3,(H,22,26)(H,23,24);1H.
What are the key properties of 3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 3.64, 5 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]-N-ethylbenzamide;hydroiodide is sourced from PubChem (CID 109441930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).