N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

C23H28N4O2 — CID 119144490

IUPACN'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCc1ccc(OCc2ccccn2)cc1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C23H28N4O2/c1-24-23(27-13-19-20(14-27)22-10-9-21(19)29-22)26-12-16-5-7-18(8-6-16)28-15-17-4-2-3-11-25-17/h2-8,11,19-22H,9-10,12-15H2,1H3,(H,24,26)
InChIKeyUYLIXIIJODJKKL-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.85
Rot. Bonds5

About N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144490) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144490
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC NameN'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCc1ccc(OCc2ccccn2)cc1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C23H28N4O2/c1-24-23(27-13-19-20(14-27)22-10-9-21(19)29-22)26-12-16-5-7-18(8-6-16)28-15-17-4-2-3-11-25-17/h2-8,11,19-22H,9-10,12-15H2,1H3,(H,24,26)
InChIKeyUYLIXIIJODJKKL-UHFFFAOYSA-N
XLogP2.85
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443346
N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207469
N'-methyl-4-pyridin-2-yl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111221130
N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144194
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
N-[(2-methoxy-3-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144096
2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111137531
2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111137530
N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144466
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111193960
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-cyclohexyloxy-4-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144433

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144490) is N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCc1ccc(OCc2ccccn2)cc1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is UYLIXIIJODJKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-24-23(27-13-19-20(14-27)22-10-9-21(19)29-22)26-12-16-5-7-18(8-6-16)28-15-17-4-2-3-11-25-17/h2-8,11,19-22H,9-10,12-15H2,1H3,(H,24,26).
What are the key properties of N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 392.50 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119144490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).