3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol

C18H19N3O3 — CID 168597643

IUPAC3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol
SMILESCc1ccc(-c2noc(-c3ccc(NCC(O)CO)cc3)n2)cc1
InChIInChI=1S/C18H19N3O3/c1-12-2-4-13(5-3-12)17-20-18(24-21-17)14-6-8-15(9-7-14)19-10-16(23)11-22/h2-9,16,19,22-23H,10-11H2,1H3
InChIKeyXOURBSFILIDKCJ-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.48
Rot. Bonds6

About 3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol

3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol (PubChem CID 168597643) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol
PubChem CID168597643
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol
SMILESCc1ccc(-c2noc(-c3ccc(NCC(O)CO)cc3)n2)cc1
InChIInChI=1S/C18H19N3O3/c1-12-2-4-13(5-3-12)17-20-18(24-21-17)14-6-8-15(9-7-14)19-10-16(23)11-22/h2-9,16,19,22-23H,10-11H2,1H3
InChIKeyXOURBSFILIDKCJ-UHFFFAOYSA-N
XLogP2.48
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104698800
[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 59204295
2,2-dimethyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propanamide
CID 50747877
[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiourea
CID 169356713
3-(4-bromophenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 752268
3-[4-(2H-tetrazol-5-yl)anilino]propane-1,2-diol
CID 168597238
2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]ethene-1,1,2-tricarbonitrile
CID 168607088
3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol
CID 168595338
5-(4-ethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867105
2-(methylamino)-3-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 155130872
3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19614165
1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol
CID 168638675

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol?
The IUPAC name of 3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol (CID 168597643) is 3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol?
The canonical SMILES for 3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol is Cc1ccc(-c2noc(-c3ccc(NCC(O)CO)cc3)n2)cc1.
What is the InChIKey of 3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol?
The InChIKey is XOURBSFILIDKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12-2-4-13(5-3-12)17-20-18(24-21-17)14-6-8-15(9-7-14)19-10-16(23)11-22/h2-9,16,19,22-23H,10-11H2,1H3.
What are the key properties of 3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol?
3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol has a molecular weight of 325.37 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]anilino]propane-1,2-diol is sourced from PubChem (CID 168597643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).