3-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylanilino]propane-1,2-diol

C18H20N2O4 — CID 168596295

IUPAC3-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylanilino]propane-1,2-diol
SMILESCOc1ccc2oc(-c3cccc(NCC(O)CO)c3C)nc2c1
InChIInChI=1S/C18H20N2O4/c1-11-14(4-3-5-15(11)19-9-12(22)10-21)18-20-16-8-13(23-2)6-7-17(16)24-18/h3-8,12,19,21-22H,9-10H2,1-2H3
InChIKeyXENRTQHDEKDQJY-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.58
Rot. Bonds6

About 3-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylanilino]propane-1,2-diol

3-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylanilino]propane-1,2-diol (PubChem CID 168596295) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylanilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylanilino]propane-1,2-diol
PubChem CID168596295
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name3-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylanilino]propane-1,2-diol
SMILESCOc1ccc2oc(-c3cccc(NCC(O)CO)c3C)nc2c1
InChIInChI=1S/C18H20N2O4/c1-11-14(4-3-5-15(11)19-9-12(22)10-21)18-20-16-8-13(23-2)6-7-17(16)24-18/h3-8,12,19,21-22H,9-10H2,1-2H3
InChIKeyXENRTQHDEKDQJY-UHFFFAOYSA-N
XLogP2.58
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide
CID 73254656
5-methoxy-2-(2-methylphenyl)-1,3-benzoxazole
CID 95910994
3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
CID 168596344
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methoxybenzamide
CID 1215864
2-(2-ethyl-4-methoxyphenyl)-5-methoxy-1,3-benzoxazole
CID 69363330
2-(2,5-dimethoxyphenyl)-5-methyl-1,3-benzoxazole
CID 91684024
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]propanamide
CID 5343935
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxybenzamide
CID 1367030
2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544011
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 23990283
3-(3-bromo-2-methylanilino)propane-1,2-diol
CID 107633538
3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]propane-1,2-diol
CID 168593514

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylanilino]propane-1,2-diol?
The IUPAC name of 3-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylanilino]propane-1,2-diol (CID 168596295) is 3-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylanilino]propane-1,2-diol.
What is the SMILES notation for 3-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylanilino]propane-1,2-diol?
The canonical SMILES for 3-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylanilino]propane-1,2-diol is COc1ccc2oc(-c3cccc(NCC(O)CO)c3C)nc2c1.
What is the InChIKey of 3-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylanilino]propane-1,2-diol?
The InChIKey is XENRTQHDEKDQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-11-14(4-3-5-15(11)19-9-12(22)10-21)18-20-16-8-13(23-2)6-7-17(16)24-18/h3-8,12,19,21-22H,9-10H2,1-2H3.
What are the key properties of 3-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylanilino]propane-1,2-diol?
3-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylanilino]propane-1,2-diol has a molecular weight of 328.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylanilino]propane-1,2-diol is sourced from PubChem (CID 168596295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).