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

C17H16ClN3O3 — CID 110653173

IUPAC4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCOc1ccc(-c2nnc(CNc3ccc(Cl)cc3)o2)cc1OC
InChIInChI=1S/C17H16ClN3O3/c1-22-14-8-3-11(9-15(14)23-2)17-21-20-16(24-17)10-19-13-6-4-12(18)5-7-13/h3-9,19H,10H2,1-2H3
InChIKeyHYRFVIGMAALYHA-UHFFFAOYSA-N
MW345.79 g/mol
LogP4.02
Rot. Bonds6

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

4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 110653173) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID110653173
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCOc1ccc(-c2nnc(CNc3ccc(Cl)cc3)o2)cc1OC
InChIInChI=1S/C17H16ClN3O3/c1-22-14-8-3-11(9-15(14)23-2)17-21-20-16(24-17)10-19-13-6-4-12(18)5-7-13/h3-9,19H,10H2,1-2H3
InChIKeyHYRFVIGMAALYHA-UHFFFAOYSA-N
XLogP4.02
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 110653173) is 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is COc1ccc(-c2nnc(CNc3ccc(Cl)cc3)o2)cc1OC.
What is the InChIKey of 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is HYRFVIGMAALYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-22-14-8-3-11(9-15(14)23-2)17-21-20-16(24-17)10-19-13-6-4-12(18)5-7-13/h3-9,19H,10H2,1-2H3.
What are the key properties of 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 345.79 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 110653173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).