(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

C23H35ClFN5O — CID 160673987

IUPAC(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCCCCCCCC)c(F)c2)=NOC1
InChIInChI=1S/C23H34FN5O.ClH/c1-2-3-4-5-6-7-8-10-17-12-13-18(15-19(17)24)22-27-20(16-30-28-22)21-11-9-14-29(21)23(25)26;/h12-13,15,21H,2-11,14,16H2,1H3,(H3,25,26);1H/t21-;/m0./s1
InChIKeyHTVXURVMBHMPGA-BOXHHOBZSA-N
MW452.02 g/mol
LogP5.03
Rot. Bonds10

About (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 160673987) has the molecular formula C23H35ClFN5O and a molecular weight of 452.02 g/mol. Its IUPAC name is (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
PubChem CID160673987
Molecular FormulaC23H35ClFN5O
Molecular Weight452.02 g/mol
Exact Mass451.25
IUPAC Name(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCCCCCCCC)c(F)c2)=NOC1
InChIInChI=1S/C23H34FN5O.ClH/c1-2-3-4-5-6-7-8-10-17-12-13-18(15-19(17)24)22-27-20(16-30-28-22)21-11-9-14-29(21)23(25)26;/h12-13,15,21H,2-11,14,16H2,1H3,(H3,25,26);1H/t21-;/m0./s1
InChIKeyHTVXURVMBHMPGA-BOXHHOBZSA-N
XLogP5.03
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.02
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2S)-2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 132023267
tert-butyl (NZ)-N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 155618884
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 N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 162016448
N-[2-(diethylamino)ethyl]-4-(4,5-dihydro-1,2-oxazol-3-yl)-N-methylbenzenecarboximidamide
CID 141127979
4-(4,5-dihydro-1,2-oxazol-3-yl)-N-ethyl-N-methylbenzenecarboximidamide
CID 141128020
(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 161717834
(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 161717835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The IUPAC name of (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 160673987) is (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The canonical SMILES for (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCCCCCCCC)c(F)c2)=NOC1.
What is the InChIKey of (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The InChIKey is HTVXURVMBHMPGA-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H34FN5O.ClH/c1-2-3-4-5-6-7-8-10-17-12-13-18(15-19(17)24)22-27-20(16-30-28-22)21-11-9-14-29(21)23(25)26;/h12-13,15,21H,2-11,14,16H2,1H3,(H3,25,26);1H/t21-;/m0./s1.
What are the key properties of (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 452.02 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 160673987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).