N-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C19H36IN3O — CID 109443684

IUPACN-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(C)CCCCC1O)N1CC2CCCCC2C1.I
InChIInChI=1S/C19H35N3O.HI/c1-3-20-18(21-14-19(2)11-7-6-10-17(19)23)22-12-15-8-4-5-9-16(15)13-22;/h15-17,23H,3-14H2,1-2H3,(H,20,21);1H
InChIKeyCQBMYVUHUINSAV-UHFFFAOYSA-N
MW449.42 g/mol
LogP3.63
Rot. Bonds3

About N-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109443684) has the molecular formula C19H36IN3O and a molecular weight of 449.42 g/mol. Its IUPAC name is N-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109443684
Molecular FormulaC19H36IN3O
Molecular Weight449.42 g/mol
Exact Mass449.19
IUPAC NameN-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(C)CCCCC1O)N1CC2CCCCC2C1.I
InChIInChI=1S/C19H35N3O.HI/c1-3-20-18(21-14-19(2)11-7-6-10-17(19)23)22-12-15-8-4-5-9-16(15)13-22;/h15-17,23H,3-14H2,1-2H3,(H,20,21);1H
InChIKeyCQBMYVUHUINSAV-UHFFFAOYSA-N
XLogP3.63
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 53.63
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

N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441819
N-ethyl-N'-(2-methylsulfonylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441922
1-(cyclobutylmethyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111751788
N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444046
1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119157802
N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442350
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442361
N-ethyl-N'-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444302
N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443974
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442778
N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443075
N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444284

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109443684) is N-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CC1(C)CCCCC1O)N1CC2CCCCC2C1.I.
What is the InChIKey of N-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is CQBMYVUHUINSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O.HI/c1-3-20-18(21-14-19(2)11-7-6-10-17(19)23)22-12-15-8-4-5-9-16(15)13-22;/h15-17,23H,3-14H2,1-2H3,(H,20,21);1H.
What are the key properties of N-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 449.42 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109443684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).