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

C22H32IN5 — CID 109443010

IUPACN'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nccn1Cc1ccccc1)N1CC2CCCCC2C1.I
InChIInChI=1S/C22H31N5.HI/c1-2-23-22(27-16-19-10-6-7-11-20(19)17-27)25-14-21-24-12-13-26(21)15-18-8-4-3-5-9-18;/h3-5,8-9,12-13,19-20H,2,6-7,10-11,14-17H2,1H3,(H,23,25);1H
InChIKeyKKOGYEIEFSBSKT-UHFFFAOYSA-N
MW493.44 g/mol
LogP4.14
Rot. Bonds5

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

N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109443010) has the molecular formula C22H32IN5 and a molecular weight of 493.44 g/mol. Its IUPAC name is N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109443010
Molecular FormulaC22H32IN5
Molecular Weight493.44 g/mol
Exact Mass493.17
IUPAC NameN'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nccn1Cc1ccccc1)N1CC2CCCCC2C1.I
InChIInChI=1S/C22H31N5.HI/c1-2-23-22(27-16-19-10-6-7-11-20(19)17-27)25-14-21-24-12-13-26(21)15-18-8-4-3-5-9-18;/h3-5,8-9,12-13,19-20H,2,6-7,10-11,14-17H2,1H3,(H,23,25);1H
InChIKeyKKOGYEIEFSBSKT-UHFFFAOYSA-N
XLogP4.14
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 54.14
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'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488821
N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109453102
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979203
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444368
N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962086
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109444369
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 111790719
2-[(1-benzylimidazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111817215
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443448
N'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487237
N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443003
N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442372

Frequently Asked Questions

What is the IUPAC name of N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109443010) is N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\Cc1nccn1Cc1ccccc1)N1CC2CCCCC2C1.I.
What is the InChIKey of N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is KKOGYEIEFSBSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5.HI/c1-2-23-22(27-16-19-10-6-7-11-20(19)17-27)25-14-21-24-12-13-26(21)15-18-8-4-3-5-9-18;/h3-5,8-9,12-13,19-20H,2,6-7,10-11,14-17H2,1H3,(H,23,25);1H.
What are the key properties of N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 493.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109443010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).