2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline

C20H21N3O — CID 19330453

IUPAC2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1c(N)cccc1-c1noc(/C=C\c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C20H21N3O/c1-13(2)16-10-7-15(8-11-16)9-12-19-22-20(23-24-19)17-5-4-6-18(21)14(17)3/h4-13H,21H2,1-3H3/b12-9-
InChIKeyBYTSZKPQJAVIKZ-XFXZXTDPSA-N
MW319.41 g/mol
LogP4.92
Rot. Bonds4

About 2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline

2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 19330453) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline
PubChem CID19330453
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1c(N)cccc1-c1noc(/C=C\c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C20H21N3O/c1-13(2)16-10-7-15(8-11-16)9-12-19-22-20(23-24-19)17-5-4-6-18(21)14(17)3/h4-13H,21H2,1-3H3/b12-9-
InChIKeyBYTSZKPQJAVIKZ-XFXZXTDPSA-N
XLogP4.92
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115342442
2-methyl-3-[5-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 19330487
3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115340239
4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 133064436
3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330655
4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
CID 115342401
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330658
3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 100558702
3-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330739
1-(2-phenylethenyl)-4-propan-2-ylbenzene
CID 53397765
2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 19330699
4-[(E)-2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
CID 115528712

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline (CID 19330453) is 2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline is Cc1c(N)cccc1-c1noc(/C=C\c2ccc(C(C)C)cc2)n1.
What is the InChIKey of 2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is BYTSZKPQJAVIKZ-XFXZXTDPSA-N. The full InChI is InChI=1S/C20H21N3O/c1-13(2)16-10-7-15(8-11-16)9-12-19-22-20(23-24-19)17-5-4-6-18(21)14(17)3/h4-13H,21H2,1-3H3/b12-9-.
What are the key properties of 2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline?
2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 319.41 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 19330453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).