4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride

C16H16ClN3O2 — CID 170909174

IUPAC4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride
SMILESNc1on[n+](CCc2ccccc2)c1/C=C/c1ccco1.[Cl-]
InChIInChI=1S/C16H16N3O2.ClH/c17-16-15(9-8-14-7-4-12-20-14)19(18-21-16)11-10-13-5-2-1-3-6-13;/h1-9,12H,10-11,17H2;1H/q+1;/p-1/b9-8+;
InChIKeySRMPFCKADUYNJI-HRNDJLQDSA-M
MW317.78 g/mol
LogP-0.45
Rot. Bonds5

About 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride

4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride (PubChem CID 170909174) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride.

Molecular Properties

Compound Name4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride
PubChem CID170909174
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride
SMILESNc1on[n+](CCc2ccccc2)c1/C=C/c1ccco1.[Cl-]
InChIInChI=1S/C16H16N3O2.ClH/c17-16-15(9-8-14-7-4-12-20-14)19(18-21-16)11-10-13-5-2-1-3-6-13;/h1-9,12H,10-11,17H2;1H/q+1;/p-1/b9-8+;
InChIKeySRMPFCKADUYNJI-HRNDJLQDSA-M
XLogP-0.45
TPSA69.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine
CID 54440226
4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
CID 10265716
2-[(E)-4-phenylbut-1-enyl]furan
CID 169432346
2-[(E)-2-phenylethenyl]furan
CID 642118
N-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53275531
2-[2-[2-[2-(furan-2-yl)ethenyl]phenyl]ethenyl]furan
CID 91360504
(E)-3-(furan-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 790283
6-[(E)-2-(furan-2-yl)ethenyl]-1,3,5-triazine-2,4-diamine
CID 12693892
2-[(E)-2-bromoethenyl]furan
CID 10899150
(4S)-4-benzyl-2-[(E)-2-(furan-2-yl)ethenyl]-4,5-dihydro-1,3-oxazole
CID 102142833
(E)-N,N-dibenzyl-3-(furan-2-yl)prop-2-enamide
CID 790450
bis[4-[(E)-2-(furan-2-yl)ethenyl]phenyl]-dimethylsilane
CID 177455592

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride?
The IUPAC name of 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride (CID 170909174) is 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride.
What is the SMILES notation for 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride?
The canonical SMILES for 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride is Nc1on[n+](CCc2ccccc2)c1/C=C/c1ccco1.[Cl-].
What is the InChIKey of 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride?
The InChIKey is SRMPFCKADUYNJI-HRNDJLQDSA-M. The full InChI is InChI=1S/C16H16N3O2.ClH/c17-16-15(9-8-14-7-4-12-20-14)19(18-21-16)11-10-13-5-2-1-3-6-13;/h1-9,12H,10-11,17H2;1H/q+1;/p-1/b9-8+;.
What are the key properties of 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride?
4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride has a molecular weight of 317.78 g/mol, XLogP of -0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(furan-2-yl)ethenyl]-3-(2-phenylethyl)oxadiazol-3-ium-5-amine chloride is sourced from PubChem (CID 170909174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).