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

C18H17ClN4O2 — CID 173258781

IUPACN-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
SMILESCC(Cc1ccccc1)[n+]1cc(N=C([O-])Nc2cccc(Cl)c2)on1
InChIInChI=1S/C18H17ClN4O2/c1-13(10-14-6-3-2-4-7-14)23-12-17(25-22-23)21-18(24)20-16-9-5-8-15(19)11-16/h2-9,11-13H,10H2,1H3,(H-,20,21,22,24)
InChIKeyJFUFCEYCAFQYMK-UHFFFAOYSA-N
MW356.81 g/mol
LogP2.88
Rot. Bonds5

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

N-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate (PubChem CID 173258781) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
PubChem CID173258781
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC NameN-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
SMILESCC(Cc1ccccc1)[n+]1cc(N=C([O-])Nc2cccc(Cl)c2)on1
InChIInChI=1S/C18H17ClN4O2/c1-13(10-14-6-3-2-4-7-14)23-12-17(25-22-23)21-18(24)20-16-9-5-8-15(19)11-16/h2-9,11-13H,10H2,1H3,(H-,20,21,22,24)
InChIKeyJFUFCEYCAFQYMK-UHFFFAOYSA-N
XLogP2.88
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.88
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-[1-(3,4-dichlorophenyl)propan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170547054
N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
CID 175956926
N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175957069
N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate
CID 162410028
N'-[3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 74349946
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
1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide
CID 127262598
(2S)-N-(3-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 56610654
N'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956962
N'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
CID 175957091

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The IUPAC name of N-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate (CID 173258781) is N-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate.
What is the SMILES notation for N-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The canonical SMILES for N-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate is CC(Cc1ccccc1)[n+]1cc(N=C([O-])Nc2cccc(Cl)c2)on1.
What is the InChIKey of N-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The InChIKey is JFUFCEYCAFQYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-13(10-14-6-3-2-4-7-14)23-12-17(25-22-23)21-18(24)20-16-9-5-8-15(19)11-16/h2-9,11-13H,10H2,1H3,(H-,20,21,22,24).
What are the key properties of N-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
N-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate has a molecular weight of 356.81 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate is sourced from PubChem (CID 173258781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).