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

C19H29N3O2 — CID 109442593

IUPACN-[2-(3-methoxyphenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCCOc1cccc(OC)c1)N1CC2CCCCC2C1
InChIInChI=1S/C19H29N3O2/c1-20-19(22-13-15-6-3-4-7-16(15)14-22)21-10-11-24-18-9-5-8-17(12-18)23-2/h5,8-9,12,15-16H,3-4,6-7,10-11,13-14H2,1-2H3,(H,20,21)
InChIKeyQVAOFJPEDMFIFO-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.77
Rot. Bonds5

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

N-[2-(3-methoxyphenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109442593) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[2-(3-methoxyphenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109442593
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC NameN-[2-(3-methoxyphenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCCOc1cccc(OC)c1)N1CC2CCCCC2C1
InChIInChI=1S/C19H29N3O2/c1-20-19(22-13-15-6-3-4-7-16(15)14-22)21-10-11-24-18-9-5-8-17(12-18)23-2/h5,8-9,12,15-16H,3-4,6-7,10-11,13-14H2,1-2H3,(H,20,21)
InChIKeyQVAOFJPEDMFIFO-UHFFFAOYSA-N
XLogP2.77
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N',3-dimethyl-N-[2-(3-methylphenoxy)ethyl]piperidine-1-carboximidamide
CID 111143750
N-[2-(3-fluorophenoxy)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144151
N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441928
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111797532
N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 109442346
N-[(6-methoxy-2-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441741
N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443325
methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111251983
1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111961890
N'-methyl-N-(2-phenoxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723460
N-[3-(4-methoxyphenoxy)propyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111144532
2-(cyclopropylmethylamino)-N-[3-(3-methoxyphenoxy)propyl]acetamide
CID 119797671

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N-[2-(3-methoxyphenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109442593) is N-[2-(3-methoxyphenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N-[2-(3-methoxyphenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N-[2-(3-methoxyphenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is C/N=C(\NCCOc1cccc(OC)c1)N1CC2CCCCC2C1.
What is the InChIKey of N-[2-(3-methoxyphenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is QVAOFJPEDMFIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-20-19(22-13-15-6-3-4-7-16(15)14-22)21-10-11-24-18-9-5-8-17(12-18)23-2/h5,8-9,12,15-16H,3-4,6-7,10-11,13-14H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(3-methoxyphenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N-[2-(3-methoxyphenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 331.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109442593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).