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

C23H33N3O3 — CID 119144404

IUPACN-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCc1ccc(OC2CCCC2)c(OC)c1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C23H33N3O3/c1-24-23(26-13-17-18(14-26)20-10-9-19(17)29-20)25-12-15-7-8-21(22(11-15)27-2)28-16-5-3-4-6-16/h7-8,11,16-20H,3-6,9-10,12-14H2,1-2H3,(H,24,25)
InChIKeyVLFGDFJRFHCBTN-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.20
Rot. Bonds5

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

N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144404) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144404
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC NameN-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCc1ccc(OC2CCCC2)c(OC)c1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C23H33N3O3/c1-24-23(26-13-17-18(14-26)20-10-9-19(17)29-20)25-12-15-7-8-21(22(11-15)27-2)28-16-5-3-4-6-16/h7-8,11,16-20H,3-6,9-10,12-14H2,1-2H3,(H,24,25)
InChIKeyVLFGDFJRFHCBTN-UHFFFAOYSA-N
XLogP3.20
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.20
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

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-[(2-cyclohexyloxy-4-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144433
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956533
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111959667
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-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743320
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442988
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
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]hydroxylamine
CID 115004271
ethyl 1-[N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156455
N-[(3,4-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737077
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 110992277

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144404) is N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCc1ccc(OC2CCCC2)c(OC)c1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is VLFGDFJRFHCBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-24-23(26-13-17-18(14-26)20-10-9-19(17)29-20)25-12-15-7-8-21(22(11-15)27-2)28-16-5-3-4-6-16/h7-8,11,16-20H,3-6,9-10,12-14H2,1-2H3,(H,24,25).
What are the key properties of N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 399.54 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119144404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).