3-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol

C18H20N2O3 — CID 168596737

IUPAC3-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
SMILESCc1ccccc1-c1nc2cc(NCC(O)CO)cc(C)c2o1
InChIInChI=1S/C18H20N2O3/c1-11-5-3-4-6-15(11)18-20-16-8-13(19-9-14(22)10-21)7-12(2)17(16)23-18/h3-8,14,19,21-22H,9-10H2,1-2H3
InChIKeyUZFQIGVUCYNPIX-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.88
Rot. Bonds5

About 3-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol

3-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol (PubChem CID 168596737) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
PubChem CID168596737
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
SMILESCc1ccccc1-c1nc2cc(NCC(O)CO)cc(C)c2o1
InChIInChI=1S/C18H20N2O3/c1-11-5-3-4-6-15(11)18-20-16-8-13(19-9-14(22)10-21)7-12(2)17(16)23-18/h3-8,14,19,21-22H,9-10H2,1-2H3
InChIKeyUZFQIGVUCYNPIX-UHFFFAOYSA-N
XLogP2.88
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(2-methylphenyl)anilino]propane-1,2-diol
CID 168596529
2-chloro-N'-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide
CID 169366900
(1Z)-2-amino-2-imino-N-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]ethanimidoyl cyanide
CID 172977520
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
2-(2-methylphenyl)-1,3-benzoxazol-7-ol
CID 84689691
7-bromo-5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 51983742
2,2,2-trifluoro-N-[2-(2-fluorophenyl)-7-methyl-1,3-benzoxazol-5-yl]acetamide
CID 91676679
N-ethyl-7-methyl-2-(3-methylphenyl)-1,3-benzoxazol-5-amine
CID 91677568
3-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylanilino]propane-1,2-diol
CID 168596295
1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol
CID 168638674
5-chloro-2-(2-fluorophenyl)-7-methyl-1,3-benzoxazole
CID 82233118
[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]methanol
CID 82357845

Frequently Asked Questions

What is the IUPAC name of 3-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol (CID 168596737) is 3-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol is Cc1ccccc1-c1nc2cc(NCC(O)CO)cc(C)c2o1.
What is the InChIKey of 3-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol?
The InChIKey is UZFQIGVUCYNPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11-5-3-4-6-15(11)18-20-16-8-13(19-9-14(22)10-21)7-12(2)17(16)23-18/h3-8,14,19,21-22H,9-10H2,1-2H3.
What are the key properties of 3-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol?
3-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol has a molecular weight of 312.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol is sourced from PubChem (CID 168596737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).