3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one

C20H21N3O2 — CID 120893037

IUPAC3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one
SMILESCc1ccc(C)c(C(=O)CCc2nc(-c3ccc(CN)cc3)no2)c1
InChIInChI=1S/C20H21N3O2/c1-13-3-4-14(2)17(11-13)18(24)9-10-19-22-20(23-25-19)16-7-5-15(12-21)6-8-16/h3-8,11H,9-10,12,21H2,1-2H3
InChIKeyANMZXWYNZMTDNN-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.63
Rot. Bonds6

About 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one

3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one (PubChem CID 120893037) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one
PubChem CID120893037
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one
SMILESCc1ccc(C)c(C(=O)CCc2nc(-c3ccc(CN)cc3)no2)c1
InChIInChI=1S/C20H21N3O2/c1-13-3-4-14(2)17(11-13)18(24)9-10-19-22-20(23-25-19)16-7-5-15(12-21)6-8-16/h3-8,11H,9-10,12,21H2,1-2H3
InChIKeyANMZXWYNZMTDNN-UHFFFAOYSA-N
XLogP3.63
TPSA82.01 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 ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride
CID 120858607
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 29350373
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride
CID 120850125
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100759355
4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane
CID 144545200
N-(2,5-dimethylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31063914
2-(3,4-dimethylphenyl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 50875098
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 34740429
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 100759222
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18117971
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)propanamide
CID 100759349
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 114015505

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one?
The IUPAC name of 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one (CID 120893037) is 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one.
What is the SMILES notation for 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one?
The canonical SMILES for 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one is Cc1ccc(C)c(C(=O)CCc2nc(-c3ccc(CN)cc3)no2)c1.
What is the InChIKey of 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one?
The InChIKey is ANMZXWYNZMTDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-13-3-4-14(2)17(11-13)18(24)9-10-19-22-20(23-25-19)16-7-5-15(12-21)6-8-16/h3-8,11H,9-10,12,21H2,1-2H3.
What are the key properties of 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one?
3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one has a molecular weight of 335.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one is sourced from PubChem (CID 120893037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).