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

C21H22ClN3O4 — CID 6494665

IUPAC2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
SMILESCOc1ccc(-c2noc(CN(C(=O)c3ccccc3Cl)C(C)C)n2)cc1OC
InChIInChI=1S/C21H22ClN3O4/c1-13(2)25(21(26)15-7-5-6-8-16(15)22)12-19-23-20(24-29-19)14-9-10-17(27-3)18(11-14)28-4/h5-11,13H,12H2,1-4H3
InChIKeyLZRVJVZAFVPIRH-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.46
Rot. Bonds7

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

2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 6494665) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID6494665
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
SMILESCOc1ccc(-c2noc(CN(C(=O)c3ccccc3Cl)C(C)C)n2)cc1OC
InChIInChI=1S/C21H22ClN3O4/c1-13(2)25(21(26)15-7-5-6-8-16(15)22)12-19-23-20(24-29-19)14-9-10-17(27-3)18(11-14)28-4/h5-11,13H,12H2,1-4H3
InChIKeyLZRVJVZAFVPIRH-UHFFFAOYSA-N
XLogP4.46
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
CID 6494658
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 6494708
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethyl-N-propan-2-ylbenzamide
CID 6494890
3,4-dimethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164333
5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 5308564
2,3-dimethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164402
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-N-propan-2-ylbenzamide
CID 3164331
2,3-dimethoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 2980615
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)-N-propan-2-ylacetamide
CID 8874838
2-chloro-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 17020222
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenyl-N-propan-2-ylbenzamide
CID 17358753
2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-dimethylbenzamide
CID 6494803

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide (CID 6494665) is 2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide is COc1ccc(-c2noc(CN(C(=O)c3ccccc3Cl)C(C)C)n2)cc1OC.
What is the InChIKey of 2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is LZRVJVZAFVPIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-13(2)25(21(26)15-7-5-6-8-16(15)22)12-19-23-20(24-29-19)14-9-10-17(27-3)18(11-14)28-4/h5-11,13H,12H2,1-4H3.
What are the key properties of 2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide?
2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 415.88 g/mol, XLogP of 4.46, 7 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-propan-2-ylbenzamide is sourced from PubChem (CID 6494665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).