N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C23H35IN4O — CID 119145109

IUPACN'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(CCc2ccccc2)C1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C23H34N4O.HI/c1-24-23(27-15-19-20(16-27)22-8-7-21(19)28-22)25-13-18-10-12-26(14-18)11-9-17-5-3-2-4-6-17;/h2-6,18-22H,7-16H2,1H3,(H,24,25);1H
InChIKeyWBROYKFOPURNBK-UHFFFAOYSA-N
MW510.46 g/mol
LogP2.85
Rot. Bonds5

About N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119145109) has the molecular formula C23H35IN4O and a molecular weight of 510.46 g/mol. Its IUPAC name is N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119145109
Molecular FormulaC23H35IN4O
Molecular Weight510.46 g/mol
Exact Mass510.19
IUPAC NameN'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(CCc2ccccc2)C1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C23H34N4O.HI/c1-24-23(27-15-19-20(16-27)22-8-7-21(19)28-22)25-13-18-10-12-26(14-18)11-9-17-5-3-2-4-6-17;/h2-6,18-22H,7-16H2,1H3,(H,24,25);1H
InChIKeyWBROYKFOPURNBK-UHFFFAOYSA-N
XLogP2.85
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 52.85
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

3-(methoxymethyl)-N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737430
1-tert-butyl-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110965109
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144779
(2R,6R)-2,6-dimethyl-N-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 100844139
1-(2-methoxyethyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110940153
N-tert-butyl-2-[[N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385061
N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144654
1-(2-methoxyethyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110940154
2-methyl-1-pentyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111130530
2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111900857
N-(cyclohexylmethyl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144806
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111938503

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119145109) is N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(CCc2ccccc2)C1)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is WBROYKFOPURNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O.HI/c1-24-23(27-15-19-20(16-27)22-8-7-21(19)28-22)25-13-18-10-12-26(14-18)11-9-17-5-3-2-4-6-17;/h2-6,18-22H,7-16H2,1H3,(H,24,25);1H.
What are the key properties of N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 510.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119145109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).