(2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride

C22H34ClN5O — CID 91864625

IUPAC(2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1Cc1nc(-c2ccc(CCCCCCCC)cc2)no1
InChIInChI=1S/C22H33N5O.ClH/c1-2-3-4-5-6-7-9-17-11-13-18(14-12-17)21-25-20(28-26-21)16-19-10-8-15-27(19)22(23)24;/h11-14,19H,2-10,15-16H2,1H3,(H3,23,24);1H/t19-;/m0./s1
InChIKeyREAGUXWEQBFUPB-FYZYNONXSA-N
MW420.00 g/mol
LogP4.96
Rot. Bonds10

About (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride

(2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 91864625) has the molecular formula C22H34ClN5O and a molecular weight of 420.00 g/mol. Its IUPAC name is (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
PubChem CID91864625
Molecular FormulaC22H34ClN5O
Molecular Weight420.00 g/mol
Exact Mass419.25
IUPAC Name(2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1Cc1nc(-c2ccc(CCCCCCCC)cc2)no1
InChIInChI=1S/C22H33N5O.ClH/c1-2-3-4-5-6-7-9-17-11-13-18(14-12-17)21-25-20(28-26-21)16-19-10-8-15-27(19)22(23)24;/h11-14,19H,2-10,15-16H2,1H3,(H3,23,24);1H/t19-;/m0./s1
InChIKeyREAGUXWEQBFUPB-FYZYNONXSA-N
XLogP4.96
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.00
LogP ≤ 54.96
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

5-[(3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 46877985
1-[3-(4-Dodecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride
CID 60149004
(2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 71661218
(2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide
CID 71727800
1-[3-(3-Dodecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride
CID 89740671
1-[3-(4-Undecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride
CID 89741310
1-[3-(4-Decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride
CID 118255060
(2S,3S)-2-amino-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(pyrrolidin-1-yl)butan-1-one
CID 23645686
Slf1081851
CID 164517202
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3245637
(2S,5R)-8-Methyl-2-(3-phenyl-[1,2,4]oxadiazol-5-yl)-3-p-tolyl-8-aza-bicyclo[3.2.1]octane
CID 44325919
N-hydroxy-7-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]heptanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride?
The IUPAC name of (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride (CID 91864625) is (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride?
The canonical SMILES for (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@H]1Cc1nc(-c2ccc(CCCCCCCC)cc2)no1.
What is the InChIKey of (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride?
The InChIKey is REAGUXWEQBFUPB-FYZYNONXSA-N. The full InChI is InChI=1S/C22H33N5O.ClH/c1-2-3-4-5-6-7-9-17-11-13-18(14-12-17)21-25-20(28-26-21)16-19-10-8-15-27(19)22(23)24;/h11-14,19H,2-10,15-16H2,1H3,(H3,23,24);1H/t19-;/m0./s1.
What are the key properties of (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride?
(2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 420.00 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 91864625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).