N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate

C19H20N4O3 — CID 3050438

IUPACN-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
SMILESCOc1ccc(NC([O-])=Nc2c[n+](C(C)Cc3ccccc3)no2)cc1
InChIInChI=1S/C19H20N4O3/c1-14(12-15-6-4-3-5-7-15)23-13-18(26-22-23)21-19(24)20-16-8-10-17(25-2)11-9-16/h3-11,13-14H,12H2,1-2H3,(H-,20,21,22,24)
InChIKeyUXHOIFVMKJPCEP-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.23
Rot. Bonds6

About N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate

N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate (PubChem CID 3050438) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
PubChem CID3050438
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC NameN-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
SMILESCOc1ccc(NC([O-])=Nc2c[n+](C(C)Cc3ccccc3)no2)cc1
InChIInChI=1S/C19H20N4O3/c1-14(12-15-6-4-3-5-7-15)23-13-18(26-22-23)21-19(24)20-16-8-10-17(25-2)11-9-16/h3-11,13-14H,12H2,1-2H3,(H-,20,21,22,24)
InChIKeyUXHOIFVMKJPCEP-UHFFFAOYSA-N
XLogP2.23
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The IUPAC name of N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate (CID 3050438) is N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate.
What is the SMILES notation for N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The canonical SMILES for N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate is COc1ccc(NC([O-])=Nc2c[n+](C(C)Cc3ccccc3)no2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The InChIKey is UXHOIFVMKJPCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-14(12-15-6-4-3-5-7-15)23-13-18(26-22-23)21-19(24)20-16-8-10-17(25-2)11-9-16/h3-11,13-14H,12H2,1-2H3,(H-,20,21,22,24).
What are the key properties of N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate has a molecular weight of 352.39 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate is sourced from PubChem (CID 3050438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).