N'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate

C17H16N4O4 — CID 72583120

IUPACN'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
SMILES[O-]C(=Nc1c[n+](Cc2ccc(COO)cc2)no1)Nc1ccccc1
InChIInChI=1S/C17H16N4O4/c22-17(18-15-4-2-1-3-5-15)19-16-11-21(20-25-16)10-13-6-8-14(9-7-13)12-24-23/h1-9,11H,10,12H2,(H2-,18,19,20,22,23)
InChIKeyYHHCXRCTNIXISD-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.46
Rot. Bonds6

About N'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate

N'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate (PubChem CID 72583120) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is N'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate.

Molecular Properties

Compound NameN'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
PubChem CID72583120
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC NameN'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
SMILES[O-]C(=Nc1c[n+](Cc2ccc(COO)cc2)no1)Nc1ccccc1
InChIInChI=1S/C17H16N4O4/c22-17(18-15-4-2-1-3-5-15)19-16-11-21(20-25-16)10-13-6-8-14(9-7-13)12-24-23/h1-9,11H,10,12H2,(H2-,18,19,20,22,23)
InChIKeyYHHCXRCTNIXISD-UHFFFAOYSA-N
XLogP1.46
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N'-[3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 74349946
N'-[3-[2-(4-hydroxyphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 73325404
N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate
CID 162410028
N'-[3-[(4-pyridin-4-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956906
N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate
CID 7130196
N'-[3-[(3-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 176887277
N'-[3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175968095
N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate
CID 176881979
N-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
CID 173258781
N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175957069
N'-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170546934
1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea
CID 66576509

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate?
The IUPAC name of N'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate (CID 72583120) is N'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate.
What is the SMILES notation for N'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate?
The canonical SMILES for N'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate is [O-]C(=Nc1c[n+](Cc2ccc(COO)cc2)no1)Nc1ccccc1.
What is the InChIKey of N'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate?
The InChIKey is YHHCXRCTNIXISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c22-17(18-15-4-2-1-3-5-15)19-16-11-21(20-25-16)10-13-6-8-14(9-7-13)12-24-23/h1-9,11H,10,12H2,(H2-,18,19,20,22,23).
What are the key properties of N'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate?
N'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate has a molecular weight of 340.34 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[4-(hydroperoxymethyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate is sourced from PubChem (CID 72583120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).