N'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate

C17H16N4O3 — CID 73325404

IUPACN'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
SMILES[O-]C(=Nc1c[n+](CCc2ccc(O)cc2)no1)Nc1ccccc1
InChIInChI=1S/C17H16N4O3/c22-15-8-6-13(7-9-15)10-11-21-12-16(24-20-21)19-17(23)18-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H2-,18,19,20,22,23)
InChIKeyJCMTVHODDLDLFL-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.37
Rot. Bonds5

About N'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate

N'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate (PubChem CID 73325404) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate.

Molecular Properties

Compound NameN'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
PubChem CID73325404
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC NameN'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
SMILES[O-]C(=Nc1c[n+](CCc2ccc(O)cc2)no1)Nc1ccccc1
InChIInChI=1S/C17H16N4O3/c22-15-8-6-13(7-9-15)10-11-21-12-16(24-20-21)19-17(23)18-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H2-,18,19,20,22,23)
InChIKeyJCMTVHODDLDLFL-UHFFFAOYSA-N
XLogP1.37
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-phenylethyl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 3051670
N'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 72583120
N'-[3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 74349946
N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate
CID 162410028
N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate
CID 7130196
N-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate
CID 173258945
N-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
CID 173258781
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
2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53275535
N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956967
N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
CID 175956926

Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate?
The IUPAC name of N'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate (CID 73325404) is N'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate.
What is the SMILES notation for N'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate?
The canonical SMILES for N'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate is [O-]C(=Nc1c[n+](CCc2ccc(O)cc2)no1)Nc1ccccc1.
What is the InChIKey of N'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate?
The InChIKey is JCMTVHODDLDLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c22-15-8-6-13(7-9-15)10-11-21-12-16(24-20-21)19-17(23)18-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H2-,18,19,20,22,23).
What are the key properties of N'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate?
N'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate has a molecular weight of 324.34 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate is sourced from PubChem (CID 73325404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).