N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C22H35IN4O — CID 109442178

IUPACN'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1ccccc1)N1CCOCC1)N1CC2CCCCC2C1.I
InChIInChI=1S/C22H34N4O.HI/c1-23-22(26-16-19-9-5-6-10-20(19)17-26)24-15-21(18-7-3-2-4-8-18)25-11-13-27-14-12-25;/h2-4,7-8,19-21H,5-6,9-17H2,1H3,(H,23,24);1H
InChIKeyVHOYKVQVSBSGLZ-UHFFFAOYSA-N
MW498.45 g/mol
LogP3.38
Rot. Bonds4

About N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109442178) has the molecular formula C22H35IN4O and a molecular weight of 498.45 g/mol. Its IUPAC name is N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109442178
Molecular FormulaC22H35IN4O
Molecular Weight498.45 g/mol
Exact Mass498.19
IUPAC NameN'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1ccccc1)N1CCOCC1)N1CC2CCCCC2C1.I
InChIInChI=1S/C22H34N4O.HI/c1-23-22(26-16-19-9-5-6-10-20(19)17-26)24-15-21(18-7-3-2-4-8-18)25-11-13-27-14-12-25;/h2-4,7-8,19-21H,5-6,9-17H2,1H3,(H,23,24);1H
InChIKeyVHOYKVQVSBSGLZ-UHFFFAOYSA-N
XLogP3.38
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722762
N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441687
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723694
1-cyclopentyl-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 110990423
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526019
N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144956
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447431
ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111156197
N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443585
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207894
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961570
N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724076

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109442178) is N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCC(c1ccccc1)N1CCOCC1)N1CC2CCCCC2C1.I.
What is the InChIKey of N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is VHOYKVQVSBSGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O.HI/c1-23-22(26-16-19-9-5-6-10-20(19)17-26)24-15-21(18-7-3-2-4-8-18)25-11-13-27-14-12-25;/h2-4,7-8,19-21H,5-6,9-17H2,1H3,(H,23,24);1H.
What are the key properties of N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 498.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109442178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).