N-ethyl-N'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C18H33IN4O2 — CID 119144365

IUPACN-ethyl-N'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C18H32N4O2.HI/c1-3-19-18(20-10-13(2)21-6-8-23-9-7-21)22-11-14-15(12-22)17-5-4-16(14)24-17;/h13-17H,3-12H2,1-2H3,(H,19,20);1H
InChIKeyPRHVXPASKOAMBZ-UHFFFAOYSA-N
MW464.39 g/mol
LogP1.40
Rot. Bonds4

About N-ethyl-N'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N-ethyl-N'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119144365) has the molecular formula C18H33IN4O2 and a molecular weight of 464.39 g/mol. Its IUPAC name is N-ethyl-N'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119144365
Molecular FormulaC18H33IN4O2
Molecular Weight464.39 g/mol
Exact Mass464.16
IUPAC NameN-ethyl-N'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C18H32N4O2.HI/c1-3-19-18(20-10-13(2)21-6-8-23-9-7-21)22-11-14-15(12-22)17-5-4-16(14)24-17;/h13-17H,3-12H2,1-2H3,(H,19,20);1H
InChIKeyPRHVXPASKOAMBZ-UHFFFAOYSA-N
XLogP1.40
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144539
N-ethyl-3-methyl-N'-(2-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111145731
N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144724
N-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144545
methyl 1-[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111254653
N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728062
N-ethyl-3,3-dimethyl-N'-(2-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide
CID 111739906
N-ethyl-2,2,3,3-tetramethyl-N'-(2-morpholin-4-ylpropyl)azetidine-1-carboximidamide;hydroiodide
CID 109452120
N-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144133
N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728063
1,3-diethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110915060
N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144699

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119144365) is N-ethyl-N'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CC(C)N1CCOCC1)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N-ethyl-N'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is PRHVXPASKOAMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2.HI/c1-3-19-18(20-10-13(2)21-6-8-23-9-7-21)22-11-14-15(12-22)17-5-4-16(14)24-17;/h13-17H,3-12H2,1-2H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N-ethyl-N'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 464.39 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119144365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).