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

C22H18ClN3O3 — CID 166392158

IUPAC5-chloro-N-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenoxyaniline
SMILESCOc1ccccc1-c1nc(CNc2cc(Cl)ccc2Oc2ccccc2)no1
InChIInChI=1S/C22H18ClN3O3/c1-27-19-10-6-5-9-17(19)22-25-21(26-29-22)14-24-18-13-15(23)11-12-20(18)28-16-7-3-2-4-8-16/h2-13,24H,14H2,1H3
InChIKeyATYDUPUKALMYBW-UHFFFAOYSA-N
MW407.86 g/mol
LogP5.80
Rot. Bonds7

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

5-chloro-N-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenoxyaniline (PubChem CID 166392158) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is 5-chloro-N-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenoxyaniline.

Molecular Properties

Compound Name5-chloro-N-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenoxyaniline
PubChem CID166392158
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name5-chloro-N-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenoxyaniline
SMILESCOc1ccccc1-c1nc(CNc2cc(Cl)ccc2Oc2ccccc2)no1
InChIInChI=1S/C22H18ClN3O3/c1-27-19-10-6-5-9-17(19)22-25-21(26-29-22)14-24-18-13-15(23)11-12-20(18)28-16-7-3-2-4-8-16/h2-13,24H,14H2,1H3
InChIKeyATYDUPUKALMYBW-UHFFFAOYSA-N
XLogP5.80
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.86
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 16767461
N-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 55065529
2-phenoxy-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 167747987
2-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-phenylacetamide
CID 27211491
5-chloro-2-methoxy-N-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]aniline;hydrochloride
CID 120865950
3-(5-chloro-2-methoxyphenyl)-5-(2-iodophenyl)-1,2,4-oxadiazole
CID 19332463
5-(2-bromophenyl)-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 19332501
N'-(5-chloro-2-methoxyphenyl)-N-(2-phenoxyphenyl)oxamide
CID 108987184
N-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46971545
5-chloro-N-[2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-2-methoxy-N-methylbenzenesulfonamide
CID 53055879
5-(2-chlorophenyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 874813
4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
CID 99988179

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenoxyaniline?
The IUPAC name of 5-chloro-N-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenoxyaniline (CID 166392158) is 5-chloro-N-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenoxyaniline.
What is the SMILES notation for 5-chloro-N-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenoxyaniline?
The canonical SMILES for 5-chloro-N-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenoxyaniline is COc1ccccc1-c1nc(CNc2cc(Cl)ccc2Oc2ccccc2)no1.
What is the InChIKey of 5-chloro-N-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenoxyaniline?
The InChIKey is ATYDUPUKALMYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-27-19-10-6-5-9-17(19)22-25-21(26-29-22)14-24-18-13-15(23)11-12-20(18)28-16-7-3-2-4-8-16/h2-13,24H,14H2,1H3.
What are the key properties of 5-chloro-N-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenoxyaniline?
5-chloro-N-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenoxyaniline has a molecular weight of 407.86 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenoxyaniline is sourced from PubChem (CID 166392158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).