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

C21H22ClN3O4 — CID 3164331

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)c(OC)c1
InChIInChI=1S/C21H22ClN3O4/c1-13(2)25(21(26)17-10-9-16(27-3)11-18(17)28-4)12-19-23-20(24-29-19)14-5-7-15(22)8-6-14/h5-11,13H,12H2,1-4H3
InChIKeyJVBVTXMXLQHAHA-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.46
Rot. Bonds7

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

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-N-propan-2-ylbenzamide (PubChem CID 3164331) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-N-propan-2-ylbenzamide
PubChem CID3164331
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)c(OC)c1
InChIInChI=1S/C21H22ClN3O4/c1-13(2)25(21(26)17-10-9-16(27-3)11-18(17)28-4)12-19-23-20(24-29-19)14-5-7-15(22)8-6-14/h5-11,13H,12H2,1-4H3
InChIKeyJVBVTXMXLQHAHA-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-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 2990719
2,4-dimethoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 2991778
2,3-dimethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164402
4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 2997308
3,4-dimethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164333
2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide
CID 17382619
2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 6494665
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenyl-N-propan-2-ylbenzamide
CID 17358753
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
CID 1243431
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 6494708
5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 5308564
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 6485217

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-N-propan-2-ylbenzamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-N-propan-2-ylbenzamide (CID 3164331) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-N-propan-2-ylbenzamide is COc1ccc(C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)c(OC)c1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-N-propan-2-ylbenzamide?
The InChIKey is JVBVTXMXLQHAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-13(2)25(21(26)17-10-9-16(27-3)11-18(17)28-4)12-19-23-20(24-29-19)14-5-7-15(22)8-6-14/h5-11,13H,12H2,1-4H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-N-propan-2-ylbenzamide?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-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 N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 3164331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).