2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol

C24H28N2O4 — CID 162789947

IUPAC2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
SMILESOC1CCC(Cc2cc(COc3ccccc3)on2)OC1CNCc1ccccc1
InChIInChI=1S/C24H28N2O4/c27-23-12-11-21(29-24(23)16-25-15-18-7-3-1-4-8-18)13-19-14-22(30-26-19)17-28-20-9-5-2-6-10-20/h1-10,14,21,23-25,27H,11-13,15-17H2
InChIKeyLJZPQJUMKHSQEA-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.49
Rot. Bonds9

About 2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol

2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (PubChem CID 162789947) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.

Molecular Properties

Compound Name2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
PubChem CID162789947
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
SMILESOC1CCC(Cc2cc(COc3ccccc3)on2)OC1CNCc1ccccc1
InChIInChI=1S/C24H28N2O4/c27-23-12-11-21(29-24(23)16-25-15-18-7-3-1-4-8-18)13-19-14-22(30-26-19)17-28-20-9-5-2-6-10-20/h1-10,14,21,23-25,27H,11-13,15-17H2
InChIKeyLJZPQJUMKHSQEA-UHFFFAOYSA-N
XLogP3.49
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The IUPAC name of 2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (CID 162789947) is 2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.
What is the SMILES notation for 2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The canonical SMILES for 2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is OC1CCC(Cc2cc(COc3ccccc3)on2)OC1CNCc1ccccc1.
What is the InChIKey of 2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The InChIKey is LJZPQJUMKHSQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c27-23-12-11-21(29-24(23)16-25-15-18-7-3-1-4-8-18)13-19-14-22(30-26-19)17-28-20-9-5-2-6-10-20/h1-10,14,21,23-25,27H,11-13,15-17H2.
What are the key properties of 2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol has a molecular weight of 408.50 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is sourced from PubChem (CID 162789947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).