N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C20H30IN3O — CID 109443834

IUPACN-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc2c(c1)CCO2)N1CC2CCCCC2C1.I
InChIInChI=1S/C20H29N3O.HI/c1-21-20(23-13-17-4-2-3-5-18(17)14-23)22-10-8-15-6-7-19-16(12-15)9-11-24-19;/h6-7,12,17-18H,2-5,8-11,13-14H2,1H3,(H,21,22);1H
InChIKeyADMHBCXTNQKQQW-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.48
Rot. Bonds3

About N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109443834) has the molecular formula C20H30IN3O and a molecular weight of 455.38 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109443834
Molecular FormulaC20H30IN3O
Molecular Weight455.38 g/mol
Exact Mass455.14
IUPAC NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc2c(c1)CCO2)N1CC2CCCCC2C1.I
InChIInChI=1S/C20H29N3O.HI/c1-21-20(23-13-17-4-2-3-5-18(17)14-23)22-10-8-15-6-7-19-16(12-15)9-11-24-19;/h6-7,12,17-18H,2-5,8-11,13-14H2,1H3,(H,21,22);1H
InChIKeyADMHBCXTNQKQQW-UHFFFAOYSA-N
XLogP3.48
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-cyclopentyl-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111826609
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486355
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111563049
2-cyclopentyl-N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111562281
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111562581
1-acetyl-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
CID 110796341
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111562296
1-(3-cyclohexyloxypropyl)-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine
CID 111562992
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111212040
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111562549
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111563269
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111562794

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109443834) is N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCCc1ccc2c(c1)CCO2)N1CC2CCCCC2C1.I.
What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is ADMHBCXTNQKQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O.HI/c1-21-20(23-13-17-4-2-3-5-18(17)14-23)22-10-8-15-6-7-19-16(12-15)9-11-24-19;/h6-7,12,17-18H,2-5,8-11,13-14H2,1H3,(H,21,22);1H.
What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 455.38 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109443834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).