3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine

C22H33N3O — CID 158284586

IUPAC3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine
SMILESCCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3)=N2)cc1C
InChIInChI=1S/C22H33N3O/c1-3-4-5-6-7-8-10-18-12-13-19(15-17(18)2)22-24-21(16-26-25-22)20-11-9-14-23-20/h12-13,15,20,23H,3-11,14,16H2,1-2H3/t20-/m0/s1
InChIKeyGKPVISYKWVPPHH-FQEVSTJZSA-N
MW355.53 g/mol
LogP4.78
Rot. Bonds9

About 3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine

3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine (PubChem CID 158284586) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is 3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine.

Molecular Properties

Compound Name3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine
PubChem CID158284586
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine
SMILESCCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3)=N2)cc1C
InChIInChI=1S/C22H33N3O/c1-3-4-5-6-7-8-10-18-12-13-19(15-17(18)2)22-24-21(16-26-25-22)20-11-9-14-23-20/h12-13,15,20,23H,3-11,14,16H2,1-2H3/t20-/m0/s1
InChIKeyGKPVISYKWVPPHH-FQEVSTJZSA-N
XLogP4.78
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 132023267
4-(2-cyclohexylethyl)-N-methylidene-N'-(pyrrolidin-2-ylmethoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 155353320
3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine
CID 155618888
(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 155618890
tert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
CID 161393484
(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 161717834
4-[[(2-ethyloxolan-3-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 105739502
N'-hydroxy-3-methyl-4-[[(2-methyloxan-4-yl)amino]methyl]benzenecarboximidamide
CID 105754969
N'-hydroxy-3-methyl-4-[[1-(oxan-4-yl)ethylamino]methyl]benzenecarboximidamide
CID 105809404
N'-hydroxy-4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide
CID 106350258
N'-hydroxy-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide
CID 106350288
N'-hydroxy-4-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-3-methylbenzenecarboximidamide
CID 106361715

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine?
The IUPAC name of 3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine (CID 158284586) is 3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine.
What is the SMILES notation for 3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine?
The canonical SMILES for 3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine is CCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3)=N2)cc1C.
What is the InChIKey of 3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine?
The InChIKey is GKPVISYKWVPPHH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H33N3O/c1-3-4-5-6-7-8-10-18-12-13-19(15-17(18)2)22-24-21(16-26-25-22)20-11-9-14-23-20/h12-13,15,20,23H,3-11,14,16H2,1-2H3/t20-/m0/s1.
What are the key properties of 3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine?
3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine has a molecular weight of 355.53 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine is sourced from PubChem (CID 158284586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).