[4-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine

C20H23N3O3 — CID 120893337

IUPAC[4-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine
SMILESCOc1ccc(C(C)(C)c2nc(-c3ccc(CN)cc3)no2)cc1OC
InChIInChI=1S/C20H23N3O3/c1-20(2,15-9-10-16(24-3)17(11-15)25-4)19-22-18(23-26-19)14-7-5-13(12-21)6-8-14/h5-11H,12,21H2,1-4H3
InChIKeyWIIVGJDXYDLFGZ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.54
Rot. Bonds6

About [4-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine

[4-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine (PubChem CID 120893337) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is [4-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine
PubChem CID120893337
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name[4-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine
SMILESCOc1ccc(C(C)(C)c2nc(-c3ccc(CN)cc3)no2)cc1OC
InChIInChI=1S/C20H23N3O3/c1-20(2,15-9-10-16(24-3)17(11-15)25-4)19-22-18(23-26-19)14-7-5-13(12-21)6-8-14/h5-11H,12,21H2,1-4H3
InChIKeyWIIVGJDXYDLFGZ-UHFFFAOYSA-N
XLogP3.54
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79799127
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 115112713
3-phenyl-5-(2-phenylpropan-2-yl)-1,2,4-oxadiazole
CID 154838471
5-tert-butyl-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,2,4-oxadiazole
CID 46052916
2-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride
CID 119947609
3-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]-1,2,4-oxadiazol-5-amine
CID 46342168
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 6492243
[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107922458
[3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 115112715
N-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
CID 50823187
5-(3-fluoro-2,3-dimethylbutan-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 15526324
2-ethyl-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115430528

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine?
The IUPAC name of [4-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine (CID 120893337) is [4-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine.
What is the SMILES notation for [4-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine?
The canonical SMILES for [4-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine is COc1ccc(C(C)(C)c2nc(-c3ccc(CN)cc3)no2)cc1OC.
What is the InChIKey of [4-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine?
The InChIKey is WIIVGJDXYDLFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-20(2,15-9-10-16(24-3)17(11-15)25-4)19-22-18(23-26-19)14-7-5-13(12-21)6-8-14/h5-11H,12,21H2,1-4H3.
What are the key properties of [4-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine?
[4-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine has a molecular weight of 353.42 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine is sourced from PubChem (CID 120893337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).