3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol

C18H20N2O5 — CID 168596344

IUPAC3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
SMILESCOc1ccc(-c2nc3cc(NCC(O)CO)ccc3o2)cc1OC
InChIInChI=1S/C18H20N2O5/c1-23-16-5-3-11(7-17(16)24-2)18-20-14-8-12(4-6-15(14)25-18)19-9-13(22)10-21/h3-8,13,19,21-22H,9-10H2,1-2H3
InChIKeyWOWJHZSPXLVGOF-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.28
Rot. Bonds7

About 3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol

3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol (PubChem CID 168596344) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
PubChem CID168596344
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
SMILESCOc1ccc(-c2nc3cc(NCC(O)CO)ccc3o2)cc1OC
InChIInChI=1S/C18H20N2O5/c1-23-16-5-3-11(7-17(16)24-2)18-20-14-8-12(4-6-15(14)25-18)19-9-13(22)10-21/h3-8,13,19,21-22H,9-10H2,1-2H3
InChIKeyWOWJHZSPXLVGOF-UHFFFAOYSA-N
XLogP2.28
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
CID 168595682
2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
CID 168543199
1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol
CID 168638675
2-(3,4-dimethoxyphenyl)-5-methyl-1,3-benzoxazole
CID 3159469
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2-phenoxyacetamide
CID 17128537
2-(4-tert-butylphenoxy)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 15994049
2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 11688023
N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 53356241
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide
CID 17128462
[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]methanol
CID 82357784
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide
CID 17128533
1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol
CID 168639347

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol (CID 168596344) is 3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol is COc1ccc(-c2nc3cc(NCC(O)CO)ccc3o2)cc1OC.
What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol?
The InChIKey is WOWJHZSPXLVGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-23-16-5-3-11(7-17(16)24-2)18-20-14-8-12(4-6-15(14)25-18)19-9-13(22)10-21/h3-8,13,19,21-22H,9-10H2,1-2H3.
What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol?
3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol has a molecular weight of 344.37 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol is sourced from PubChem (CID 168596344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).