(1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate

C14H17N3O4 — CID 5493492

IUPAC(1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate
SMILESCOc1ccc(CC[n+]2cc(/N=C(/C)[O-])on2)cc1OC
InChIInChI=1S/C14H17N3O4/c1-10(18)15-14-9-17(16-21-14)7-6-11-4-5-12(19-2)13(8-11)20-3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyKMOUADCWLYFJQG-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.63
Rot. Bonds6

About (1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate

(1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate (PubChem CID 5493492) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate.

Molecular Properties

Compound Name(1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate
PubChem CID5493492
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate
SMILESCOc1ccc(CC[n+]2cc(/N=C(/C)[O-])on2)cc1OC
InChIInChI=1S/C14H17N3O4/c1-10(18)15-14-9-17(16-21-14)7-6-11-4-5-12(19-2)13(8-11)20-3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyKMOUADCWLYFJQG-UHFFFAOYSA-N
XLogP0.63
TPSA83.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.63
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine
CID 170909177
2-(3,4-dimethoxyphenyl)ethoxy-trimethylsilane
CID 121004210
4-(3-hydroperoxypropyl)-1,2-dimethoxybenzene
CID 166514951
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
(1E)-N-(3-cyclohexyloxadiazol-3-ium-5-yl)ethanimidate
CID 15444840
4-[2-[2-(3,4-dimethoxyphenyl)ethyldiselanyl]ethyl]-1,2-dimethoxybenzene
CID 13133800
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate
CID 28830380
1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride
CID 11358539
methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate
CID 18370867
3-[2-(3,4-dimethoxyphenyl)ethyl]-4H-oxadiazol-3-ium-5-imine
CID 97289750

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate?
The IUPAC name of (1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate (CID 5493492) is (1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate.
What is the SMILES notation for (1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate?
The canonical SMILES for (1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate is COc1ccc(CC[n+]2cc(/N=C(/C)[O-])on2)cc1OC.
What is the InChIKey of (1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate?
The InChIKey is KMOUADCWLYFJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-10(18)15-14-9-17(16-21-14)7-6-11-4-5-12(19-2)13(8-11)20-3/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of (1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate?
(1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate has a molecular weight of 291.31 g/mol, XLogP of 0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate is sourced from PubChem (CID 5493492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).