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

C19H33IN4O — CID 119145255

IUPACN'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(C2CC2)C1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C19H32N4O.HI/c1-2-20-19(21-9-13-7-8-22(10-13)14-3-4-14)23-11-15-16(12-23)18-6-5-17(15)24-18;/h13-18H,2-12H2,1H3,(H,20,21);1H
InChIKeyCGXFNKNRGZZCLL-UHFFFAOYSA-N
MW460.40 g/mol
LogP2.16
Rot. Bonds4

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

N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119145255) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119145255
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC NameN'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(C2CC2)C1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C19H32N4O.HI/c1-2-20-19(21-9-13-7-8-22(10-13)14-3-4-14)23-11-15-16(12-23)18-6-5-17(15)24-18;/h13-18H,2-12H2,1H3,(H,20,21);1H
InChIKeyCGXFNKNRGZZCLL-UHFFFAOYSA-N
XLogP2.16
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 52.16
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-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144545
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
N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144874
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111740374
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109454339
methyl 1-[N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252670
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300909
N-ethyl-N'-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144539
N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145269
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745406
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947218
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205702

Frequently Asked Questions

What is the IUPAC name of N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119145255) is N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(C2CC2)C1)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is CGXFNKNRGZZCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-2-20-19(21-9-13-7-8-22(10-13)14-3-4-14)23-11-15-16(12-23)18-6-5-17(15)24-18;/h13-18H,2-12H2,1H3,(H,20,21);1H.
What are the key properties of N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119145255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).