N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylaniline

C23H21N3O3 — CID 123833090

IUPACN-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylaniline
SMILESCOc1ccc(-c2nnc(CN(c3ccccc3)c3ccccc3)o2)cc1OC
InChIInChI=1S/C23H21N3O3/c1-27-20-14-13-17(15-21(20)28-2)23-25-24-22(29-23)16-26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,16H2,1-2H3
InChIKeyYPMDHYWYRATKCK-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.09
Rot. Bonds7

About N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylaniline

N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylaniline (PubChem CID 123833090) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylaniline.

Molecular Properties

Compound NameN-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylaniline
PubChem CID123833090
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC NameN-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylaniline
SMILESCOc1ccc(-c2nnc(CN(c3ccccc3)c3ccccc3)o2)cc1OC
InChIInChI=1S/C23H21N3O3/c1-27-20-14-13-17(15-21(20)28-2)23-25-24-22(29-23)16-26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,16H2,1-2H3
InChIKeyYPMDHYWYRATKCK-UHFFFAOYSA-N
XLogP5.09
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylaniline?
The IUPAC name of N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylaniline (CID 123833090) is N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylaniline.
What is the SMILES notation for N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylaniline?
The canonical SMILES for N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylaniline is COc1ccc(-c2nnc(CN(c3ccccc3)c3ccccc3)o2)cc1OC.
What is the InChIKey of N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylaniline?
The InChIKey is YPMDHYWYRATKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-27-20-14-13-17(15-21(20)28-2)23-25-24-22(29-23)16-26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,16H2,1-2H3.
What are the key properties of N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylaniline?
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylaniline has a molecular weight of 387.44 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-phenylaniline is sourced from PubChem (CID 123833090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).