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

C19H30IN3O2 — CID 109442778

IUPACN-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)N1CC2CCCCC2C1.I
InChIInChI=1S/C19H29N3O2.HI/c1-3-20-19(22-12-15-6-4-5-7-16(15)13-22)21-11-14-8-9-18(24-2)17(23)10-14;/h8-10,15-16,23H,3-7,11-13H2,1-2H3,(H,20,21);1H
InChIKeyBGSJBVVMZVYUQI-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.61
Rot. Bonds4

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

N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109442778) has the molecular formula C19H30IN3O2 and a molecular weight of 459.37 g/mol. Its IUPAC name is N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109442778
Molecular FormulaC19H30IN3O2
Molecular Weight459.37 g/mol
Exact Mass459.14
IUPAC NameN-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)N1CC2CCCCC2C1.I
InChIInChI=1S/C19H29N3O2.HI/c1-3-20-19(22-12-15-6-4-5-7-16(15)13-22)21-11-14-8-9-18(24-2)17(23)10-14;/h8-10,15-16,23H,3-7,11-13H2,1-2H3,(H,20,21);1H
InChIKeyBGSJBVVMZVYUQI-UHFFFAOYSA-N
XLogP3.61
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.61
H-Bond Donors ≤ 52
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'}

Analyze N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443748
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443404
ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993118
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960742
N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111378885
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide
CID 111327032
4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 110959517
N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111211849
N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441928
N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111211038
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442681
N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143913

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109442778) is N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(O)c1)N1CC2CCCCC2C1.I.
What is the InChIKey of N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is BGSJBVVMZVYUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.HI/c1-3-20-19(22-12-15-6-4-5-7-16(15)13-22)21-11-14-8-9-18(24-2)17(23)10-14;/h8-10,15-16,23H,3-7,11-13H2,1-2H3,(H,20,21);1H.
What are the key properties of N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 459.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109442778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).