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

C19H28IN3O2 — CID 119144741

IUPACN-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC=C(C)C/N=C(\NCCc1ccco1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C19H27N3O2.HI/c1-13(2)10-21-19(20-8-7-14-4-3-9-23-14)22-11-15-16(12-22)18-6-5-17(15)24-18;/h3-4,9,15-18H,1,5-8,10-12H2,2H3,(H,20,21);1H
InChIKeyYPLRYYFGDXOQJZ-UHFFFAOYSA-N
MW457.36 g/mol
LogP3.07
Rot. Bonds5

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

N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119144741) has the molecular formula C19H28IN3O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119144741
Molecular FormulaC19H28IN3O2
Molecular Weight457.36 g/mol
Exact Mass457.12
IUPAC NameN-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC=C(C)C/N=C(\NCCc1ccco1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C19H27N3O2.HI/c1-13(2)10-21-19(20-8-7-14-4-3-9-23-14)22-11-15-16(12-22)18-6-5-17(15)24-18;/h3-4,9,15-18H,1,5-8,10-12H2,2H3,(H,20,21);1H
InChIKeyYPLRYYFGDXOQJZ-UHFFFAOYSA-N
XLogP3.07
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 53.07
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide
CID 111168144
N-[2-(furan-2-yl)ethyl]-2,2-dimethyl-N'-(2-methylprop-2-enyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 110057581
ethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate
CID 110994537
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110991950
N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-4-(1,2-oxazol-3-ylmethyl)piperazine-1-carboximidamide
CID 110057764
N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboximidamide
CID 110058724
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
2-[[(3,5-dimethylpiperidin-1-yl)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110053316
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019156
1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110058769
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 110050529
3-[2-(furan-2-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(2-methylprop-2-enyl)guanidine
CID 111319702

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119144741) is N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is C=C(C)C/N=C(\NCCc1ccco1)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is YPLRYYFGDXOQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.HI/c1-13(2)10-21-19(20-8-7-14-4-3-9-23-14)22-11-15-16(12-22)18-6-5-17(15)24-18;/h3-4,9,15-18H,1,5-8,10-12H2,2H3,(H,20,21);1H.
What are the key properties of N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119144741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).