N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate

C15H12N4O2 — CID 162410028

IUPACN-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate
SMILES[O-]/C(=N\c1c[n+](-c2ccccc2)no1)Nc1ccccc1
InChIInChI=1S/C15H12N4O2/c20-15(16-12-7-3-1-4-8-12)17-14-11-19(18-21-14)13-9-5-2-6-10-13/h1-11H,(H-,16,17,18,20)
InChIKeyXMGXARDYRUYFRP-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.41
Rot. Bonds3

About N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate

N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate (PubChem CID 162410028) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate.

Molecular Properties

Compound NameN-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate
PubChem CID162410028
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC NameN-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate
SMILES[O-]/C(=N\c1c[n+](-c2ccccc2)no1)Nc1ccccc1
InChIInChI=1S/C15H12N4O2/c20-15(16-12-7-3-1-4-8-12)17-14-11-19(18-21-14)13-9-5-2-6-10-13/h1-11H,(H-,16,17,18,20)
InChIKeyXMGXARDYRUYFRP-UHFFFAOYSA-N
XLogP1.41
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.41
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-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate
CID 7130196
N'-[3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 74349946
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-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
CID 173258781
N'-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 3051670
N-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate
CID 173258945
N'-[3-[(3-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 176887277
N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175957069
N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
CID 175956926
N'-[3-[1-(3,4-dichlorophenyl)propan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170547054
N-phenyl-N'-(trimethylazaniumyl)carbamimidate
CID 20676060

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate?
The IUPAC name of N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate (CID 162410028) is N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate.
What is the SMILES notation for N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate?
The canonical SMILES for N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate is [O-]/C(=N\c1c[n+](-c2ccccc2)no1)Nc1ccccc1.
What is the InChIKey of N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate?
The InChIKey is XMGXARDYRUYFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c20-15(16-12-7-3-1-4-8-12)17-14-11-19(18-21-14)13-9-5-2-6-10-13/h1-11H,(H-,16,17,18,20).
What are the key properties of N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate?
N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate has a molecular weight of 280.29 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate is sourced from PubChem (CID 162410028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).