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

C20H20ClN3O4 — CID 6494803

IUPAC2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-dimethylbenzamide
SMILESCOc1ccc(-c2noc(CN(C)C(=O)c3ccc(C)cc3Cl)n2)cc1OC
InChIInChI=1S/C20H20ClN3O4/c1-12-5-7-14(15(21)9-12)20(25)24(2)11-18-22-19(23-28-18)13-6-8-16(26-3)17(10-13)27-4/h5-10H,11H2,1-4H3
InChIKeyDKVIDCZHEQCTAG-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.99
Rot. Bonds6

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

2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-dimethylbenzamide (PubChem CID 6494803) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-dimethylbenzamide
PubChem CID6494803
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-dimethylbenzamide
SMILESCOc1ccc(-c2noc(CN(C)C(=O)c3ccc(C)cc3Cl)n2)cc1OC
InChIInChI=1S/C20H20ClN3O4/c1-12-5-7-14(15(21)9-12)20(25)24(2)11-18-22-19(23-28-18)13-6-8-16(26-3)17(10-13)27-4/h5-10H,11H2,1-4H3
InChIKeyDKVIDCZHEQCTAG-UHFFFAOYSA-N
XLogP3.99
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-N-methylbenzamide
CID 8875250
2,4-dichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzamide
CID 8835872
2-chloro-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 6471652
2-chloro-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylbenzamide
CID 8874447
2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 6494665
2-(4-chloro-3-methylphenoxy)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide
CID 18524784
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
CID 6494658
N-cyclohexyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylbenzamide
CID 6494950
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-3-methylbenzamide
CID 6494655
N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8835651
2-chloro-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 17020222
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)-N-propan-2-ylacetamide
CID 8874838

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-dimethylbenzamide?
The IUPAC name of 2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-dimethylbenzamide (CID 6494803) is 2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-dimethylbenzamide.
What is the SMILES notation for 2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-dimethylbenzamide?
The canonical SMILES for 2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-dimethylbenzamide is COc1ccc(-c2noc(CN(C)C(=O)c3ccc(C)cc3Cl)n2)cc1OC.
What is the InChIKey of 2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-dimethylbenzamide?
The InChIKey is DKVIDCZHEQCTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-12-5-7-14(15(21)9-12)20(25)24(2)11-18-22-19(23-28-18)13-6-8-16(26-3)17(10-13)27-4/h5-10H,11H2,1-4H3.
What are the key properties of 2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-dimethylbenzamide?
2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-dimethylbenzamide has a molecular weight of 401.85 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-dimethylbenzamide is sourced from PubChem (CID 6494803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).