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

C20H22N4O3 — CID 3050440

IUPACN-(4-ethoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
SMILESCCOc1ccc(NC([O-])=Nc2c[n+](C(C)Cc3ccccc3)no2)cc1
InChIInChI=1S/C20H22N4O3/c1-3-26-18-11-9-17(10-12-18)21-20(25)22-19-14-24(23-27-19)15(2)13-16-7-5-4-6-8-16/h4-12,14-15H,3,13H2,1-2H3,(H-,21,22,23,25)
InChIKeyXGIYXAIHTKGWRH-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.62
Rot. Bonds7

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

N-(4-ethoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate (PubChem CID 3050440) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
PubChem CID3050440
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN-(4-ethoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
SMILESCCOc1ccc(NC([O-])=Nc2c[n+](C(C)Cc3ccccc3)no2)cc1
InChIInChI=1S/C20H22N4O3/c1-3-26-18-11-9-17(10-12-18)21-20(25)22-19-14-24(23-27-19)15(2)13-16-7-5-4-6-8-16/h4-12,14-15H,3,13H2,1-2H3,(H-,21,22,23,25)
InChIKeyXGIYXAIHTKGWRH-UHFFFAOYSA-N
XLogP2.62
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.62
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-ethoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The IUPAC name of N-(4-ethoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate (CID 3050440) is N-(4-ethoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate.
What is the SMILES notation for N-(4-ethoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The canonical SMILES for N-(4-ethoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate is CCOc1ccc(NC([O-])=Nc2c[n+](C(C)Cc3ccccc3)no2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The InChIKey is XGIYXAIHTKGWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-3-26-18-11-9-17(10-12-18)21-20(25)22-19-14-24(23-27-19)15(2)13-16-7-5-4-6-8-16/h4-12,14-15H,3,13H2,1-2H3,(H-,21,22,23,25).
What are the key properties of N-(4-ethoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
N-(4-ethoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate has a molecular weight of 366.42 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate is sourced from PubChem (CID 3050440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).