2-[4-[methyl-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]amino]phenoxy]acetic acid

C18H22N2O5 — CID 167838796

IUPAC2-[4-[methyl-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]amino]phenoxy]acetic acid
SMILESCN(Cc1ncc(C2CCOCC2)o1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C18H22N2O5/c1-20(14-2-4-15(5-3-14)24-12-18(21)22)11-17-19-10-16(25-17)13-6-8-23-9-7-13/h2-5,10,13H,6-9,11-12H2,1H3,(H,21,22)
InChIKeyJOEYMXZJJJKBNM-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.67
Rot. Bonds7

About 2-[4-[methyl-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]amino]phenoxy]acetic acid

2-[4-[methyl-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]amino]phenoxy]acetic acid (PubChem CID 167838796) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[4-[methyl-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[methyl-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]amino]phenoxy]acetic acid
PubChem CID167838796
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-[4-[methyl-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]amino]phenoxy]acetic acid
SMILESCN(Cc1ncc(C2CCOCC2)o1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C18H22N2O5/c1-20(14-2-4-15(5-3-14)24-12-18(21)22)11-17-19-10-16(25-17)13-6-8-23-9-7-13/h2-5,10,13H,6-9,11-12H2,1H3,(H,21,22)
InChIKeyJOEYMXZJJJKBNM-UHFFFAOYSA-N
XLogP2.67
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[methyl-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]amino]phenoxy]acetic acid (CID 167838796) is 2-[4-[methyl-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[methyl-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[methyl-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]amino]phenoxy]acetic acid is CN(Cc1ncc(C2CCOCC2)o1)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[methyl-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]amino]phenoxy]acetic acid?
The InChIKey is JOEYMXZJJJKBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-20(14-2-4-15(5-3-14)24-12-18(21)22)11-17-19-10-16(25-17)13-6-8-23-9-7-13/h2-5,10,13H,6-9,11-12H2,1H3,(H,21,22).
What are the key properties of 2-[4-[methyl-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]amino]phenoxy]acetic acid?
2-[4-[methyl-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]amino]phenoxy]acetic acid has a molecular weight of 346.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl-[[5-(oxan-4-yl)-1,3-oxazol-2-yl]methyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 167838796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).