3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine

C20H22N3O3+ — CID 170909177

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine
SMILESCOc1ccc(CC[n+]2noc(N)c2/C=C/c2ccccc2)cc1OC
InChIInChI=1S/C20H22N3O3/c1-24-18-11-9-16(14-19(18)25-2)12-13-23-17(20(21)26-22-23)10-8-15-6-4-3-5-7-15/h3-11,14H,12-13,21H2,1-2H3/q+1/b10-8+
InChIKeyLYIYHFXWEQSCIO-CSKARUKUSA-N
MW352.41 g/mol
LogP2.97
Rot. Bonds7

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine

3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine (PubChem CID 170909177) has the molecular formula C20H22N3O3+ and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine
PubChem CID170909177
Molecular FormulaC20H22N3O3+
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine
SMILESCOc1ccc(CC[n+]2noc(N)c2/C=C/c2ccccc2)cc1OC
InChIInChI=1S/C20H22N3O3/c1-24-18-11-9-16(14-19(18)25-2)12-13-23-17(20(21)26-22-23)10-8-15-6-4-3-5-7-15/h3-11,14H,12-13,21H2,1-2H3/q+1/b10-8+
InChIKeyLYIYHFXWEQSCIO-CSKARUKUSA-N
XLogP2.97
TPSA74.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tetrakis((E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-yl]-oxidodiazene);hydrate
CID 170909255
2-(3,4-dimethoxyphenyl)ethyl (E)-3-phenylprop-2-enoate
CID 155112210
2-(3,4-dimethoxyphenyl)ethyl-bis[(E)-3-phenylprop-2-enyl]azanium
CID 7323689
(1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate
CID 5493492
dichloro-[2-(3,4-dimethoxyphenyl)ethyl]-phenylsilane
CID 139667876
3-(3,4-dimethoxyphenyl)-5-(2-phenylethenyl)-1,2,4-oxadiazole
CID 2994581
2-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylethenyl)-1H-imidazo[4,5-b]pyridine
CID 68893694
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylbut-3-en-1-amine
CID 127037059
4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine
CID 67935744
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
4-(3,4-dimethoxyphenyl)-2-methylbutan-2-amine
CID 91666775
2-(3,4-dimethoxyphenyl)ethoxy-trimethylsilane
CID 121004210

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine (CID 170909177) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine is COc1ccc(CC[n+]2noc(N)c2/C=C/c2ccccc2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine?
The InChIKey is LYIYHFXWEQSCIO-CSKARUKUSA-N. The full InChI is InChI=1S/C20H22N3O3/c1-24-18-11-9-16(14-19(18)25-2)12-13-23-17(20(21)26-22-23)10-8-15-6-4-3-5-7-15/h3-11,14H,12-13,21H2,1-2H3/q+1/b10-8+.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine?
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine has a molecular weight of 352.41 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine is sourced from PubChem (CID 170909177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).