N-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane

C22H31N3O — CID 91483922

IUPACN-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane
SMILESC=C(Nc1ccccc1)N1N=C(c2ccccc2)OC1(C)C.CC.CC
InChIInChI=1S/C18H19N3O.2C2H6/c1-14(19-16-12-8-5-9-13-16)21-18(2,3)22-17(20-21)15-10-6-4-7-11-15;2*1-2/h4-13,19H,1H2,2-3H3;2*1-2H3
InChIKeyKDDBZEIGTALGON-UHFFFAOYSA-N
MW353.51 g/mol
LogP6.05
Rot. Bonds4

About N-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane

N-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane (PubChem CID 91483922) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is N-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane.

Molecular Properties

Compound NameN-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane
PubChem CID91483922
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC NameN-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane
SMILESC=C(Nc1ccccc1)N1N=C(c2ccccc2)OC1(C)C.CC.CC
InChIInChI=1S/C18H19N3O.2C2H6/c1-14(19-16-12-8-5-9-13-16)21-18(2,3)22-17(20-21)15-10-6-4-7-11-15;2*1-2/h4-13,19H,1H2,2-3H3;2*1-2H3
InChIKeyKDDBZEIGTALGON-UHFFFAOYSA-N
XLogP6.05
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane?
The IUPAC name of N-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane (CID 91483922) is N-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane.
What is the SMILES notation for N-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane?
The canonical SMILES for N-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane is C=C(Nc1ccccc1)N1N=C(c2ccccc2)OC1(C)C.CC.CC.
What is the InChIKey of N-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane?
The InChIKey is KDDBZEIGTALGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O.2C2H6/c1-14(19-16-12-8-5-9-13-16)21-18(2,3)22-17(20-21)15-10-6-4-7-11-15;2*1-2/h4-13,19H,1H2,2-3H3;2*1-2H3.
What are the key properties of N-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane?
N-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane has a molecular weight of 353.51 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane is sourced from PubChem (CID 91483922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).