N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,6-dimethylphenoxy)aniline

C20H21N3O2 — CID 71937113

IUPACN-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,6-dimethylphenoxy)aniline
SMILESCc1cccc(C)c1Oc1ccccc1NCc1nc(C2CC2)no1
InChIInChI=1S/C20H21N3O2/c1-13-6-5-7-14(2)19(13)24-17-9-4-3-8-16(17)21-12-18-22-20(23-25-18)15-10-11-15/h3-9,15,21H,10-12H2,1-2H3
InChIKeyPKHVKKYQJFHYDL-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.97
Rot. Bonds6

About N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,6-dimethylphenoxy)aniline

N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,6-dimethylphenoxy)aniline (PubChem CID 71937113) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,6-dimethylphenoxy)aniline.

Molecular Properties

Compound NameN-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,6-dimethylphenoxy)aniline
PubChem CID71937113
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC NameN-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,6-dimethylphenoxy)aniline
SMILESCc1cccc(C)c1Oc1ccccc1NCc1nc(C2CC2)no1
InChIInChI=1S/C20H21N3O2/c1-13-6-5-7-14(2)19(13)24-17-9-4-3-8-16(17)21-12-18-22-20(23-25-18)15-10-11-15/h3-9,15,21H,10-12H2,1-2H3
InChIKeyPKHVKKYQJFHYDL-UHFFFAOYSA-N
XLogP4.97
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,6-dimethylphenoxy)aniline?
The IUPAC name of N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,6-dimethylphenoxy)aniline (CID 71937113) is N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,6-dimethylphenoxy)aniline.
What is the SMILES notation for N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,6-dimethylphenoxy)aniline?
The canonical SMILES for N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,6-dimethylphenoxy)aniline is Cc1cccc(C)c1Oc1ccccc1NCc1nc(C2CC2)no1.
What is the InChIKey of N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,6-dimethylphenoxy)aniline?
The InChIKey is PKHVKKYQJFHYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-13-6-5-7-14(2)19(13)24-17-9-4-3-8-16(17)21-12-18-22-20(23-25-18)15-10-11-15/h3-9,15,21H,10-12H2,1-2H3.
What are the key properties of N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,6-dimethylphenoxy)aniline?
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,6-dimethylphenoxy)aniline has a molecular weight of 335.41 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,6-dimethylphenoxy)aniline is sourced from PubChem (CID 71937113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).