N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C18H25ClIN3O2 — CID 119157307

IUPACN-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)cc1OC)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C18H24ClN3O2.HI/c1-20-18(21-8-11-3-4-12(19)7-17(11)23-2)22-9-13-14(10-22)16-6-5-15(13)24-16;/h3-4,7,13-16H,5-6,8-10H2,1-2H3,(H,20,21);1H
InChIKeyMWQUJIFGWGVQRM-UHFFFAOYSA-N
MW477.77 g/mol
LogP3.15
Rot. Bonds3

About N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119157307) has the molecular formula C18H25ClIN3O2 and a molecular weight of 477.77 g/mol. Its IUPAC name is N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119157307
Molecular FormulaC18H25ClIN3O2
Molecular Weight477.77 g/mol
Exact Mass477.07
IUPAC NameN-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)cc1OC)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C18H24ClN3O2.HI/c1-20-18(21-8-11-3-4-12(19)7-17(11)23-2)22-9-13-14(10-22)16-6-5-15(13)24-16;/h3-4,7,13-16H,5-6,8-10H2,1-2H3,(H,20,21);1H
InChIKeyMWQUJIFGWGVQRM-UHFFFAOYSA-N
XLogP3.15
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.77
LogP ≤ 53.15
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'-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144858
N-[(2-methoxy-3-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144096
N-[(2-methoxy-4-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144599
methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate
CID 119144820
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144404
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-[(2,4-dimethoxyphenyl)methyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154158
methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 119144413
N-[(2,4-dimethoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145307
N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144299
N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145066
ethyl 4-[[N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838334

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119157307) is N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(Cl)cc1OC)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is MWQUJIFGWGVQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2.HI/c1-20-18(21-8-11-3-4-12(19)7-17(11)23-2)22-9-13-14(10-22)16-6-5-15(13)24-16;/h3-4,7,13-16H,5-6,8-10H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 477.77 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119157307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).