N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate

C18H18N4O2 — CID 7130196

IUPACN-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate
SMILESC[C@H](Cc1ccccc1)[n+]1cc(N=C([O-])Nc2ccccc2)on1
InChIInChI=1S/C18H18N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H-,19,20,21,23)/t14-/m1/s1
InChIKeyOWFUPROYPKGHMH-CQSZACIVSA-N
MW322.37 g/mol
LogP2.23
Rot. Bonds5

About N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate

N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate (PubChem CID 7130196) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate.

Molecular Properties

Compound NameN-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate
PubChem CID7130196
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate
SMILESC[C@H](Cc1ccccc1)[n+]1cc(N=C([O-])Nc2ccccc2)on1
InChIInChI=1S/C18H18N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H-,19,20,21,23)/t14-/m1/s1
InChIKeyOWFUPROYPKGHMH-CQSZACIVSA-N
XLogP2.23
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.23
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
CID 173258781
N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
CID 175956926
N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate
CID 162410028
N'-[3-[1-(3,4-dichlorophenyl)propan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170547054
N'-[3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 74349946
N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175957069
N'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 72583120
N'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 73325404
N-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate
CID 173258945
2-benzyl-1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]guanidine chloride
CID 126478494
N'-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 3051670
1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide
CID 127262598

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate?
The IUPAC name of N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate (CID 7130196) is N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate.
What is the SMILES notation for N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate?
The canonical SMILES for N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate is C[C@H](Cc1ccccc1)[n+]1cc(N=C([O-])Nc2ccccc2)on1.
What is the InChIKey of N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate?
The InChIKey is OWFUPROYPKGHMH-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H-,19,20,21,23)/t14-/m1/s1.
What are the key properties of N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate?
N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate has a molecular weight of 322.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate is sourced from PubChem (CID 7130196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).