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

C20H25N3O2 — CID 119160770

IUPACN-[2-(1-benzofuran-2-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCCc1cc2ccccc2o1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C20H25N3O2/c1-21-20(23-11-15-16(12-23)19-7-6-18(15)25-19)22-9-8-14-10-13-4-2-3-5-17(13)24-14/h2-5,10,15-16,18-19H,6-9,11-12H2,1H3,(H,21,22)
InChIKeyYXYHOFJXCBQXJC-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.66
Rot. Bonds3

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

N-[2-(1-benzofuran-2-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119160770) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[2-(1-benzofuran-2-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-[2-(1-benzofuran-2-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119160770
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-[2-(1-benzofuran-2-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCCc1cc2ccccc2o1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C20H25N3O2/c1-21-20(23-11-15-16(12-23)19-7-6-18(15)25-19)22-9-8-14-10-13-4-2-3-5-17(13)24-14/h2-5,10,15-16,18-19H,6-9,11-12H2,1H3,(H,21,22)
InChIKeyYXYHOFJXCBQXJC-UHFFFAOYSA-N
XLogP2.66
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.66
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'}

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Related Compounds

N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144293
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-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 154758945
1-[2-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111770512
ethyl 4-[[N-[2-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775146
N-[2-(4-fluorophenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144082
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145068
N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144271
1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111776347
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
N'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145070
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzofuran-2-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N-[2-(1-benzofuran-2-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119160770) is N-[2-(1-benzofuran-2-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N-[2-(1-benzofuran-2-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-[2-(1-benzofuran-2-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCCc1cc2ccccc2o1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-[2-(1-benzofuran-2-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is YXYHOFJXCBQXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-21-20(23-11-15-16(12-23)19-7-6-18(15)25-19)22-9-8-14-10-13-4-2-3-5-17(13)24-14/h2-5,10,15-16,18-19H,6-9,11-12H2,1H3,(H,21,22).
What are the key properties of N-[2-(1-benzofuran-2-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-[2-(1-benzofuran-2-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 339.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzofuran-2-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119160770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).