6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol

C21H31N3O3 — CID 163048202

IUPAC6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol
SMILESCN(C)CC1OC(Cc2cc(CN(C)Cc3ccccc3)on2)CCC1O
InChIInChI=1S/C21H31N3O3/c1-23(2)15-21-20(25)10-9-18(26-21)11-17-12-19(27-22-17)14-24(3)13-16-7-5-4-6-8-16/h4-8,12,18,20-21,25H,9-11,13-15H2,1-3H3
InChIKeyNXQGYHSPCDAGKY-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.32
Rot. Bonds8

About 6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol

6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol (PubChem CID 163048202) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol.

Molecular Properties

Compound Name6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol
PubChem CID163048202
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol
SMILESCN(C)CC1OC(Cc2cc(CN(C)Cc3ccccc3)on2)CCC1O
InChIInChI=1S/C21H31N3O3/c1-23(2)15-21-20(25)10-9-18(26-21)11-17-12-19(27-22-17)14-24(3)13-16-7-5-4-6-8-16/h4-8,12,18,20-21,25H,9-11,13-15H2,1-3H3
InChIKeyNXQGYHSPCDAGKY-UHFFFAOYSA-N
XLogP2.32
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol?
The IUPAC name of 6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol (CID 163048202) is 6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol.
What is the SMILES notation for 6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol?
The canonical SMILES for 6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol is CN(C)CC1OC(Cc2cc(CN(C)Cc3ccccc3)on2)CCC1O.
What is the InChIKey of 6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol?
The InChIKey is NXQGYHSPCDAGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-23(2)15-21-20(25)10-9-18(26-21)11-17-12-19(27-22-17)14-24(3)13-16-7-5-4-6-8-16/h4-8,12,18,20-21,25H,9-11,13-15H2,1-3H3.
What are the key properties of 6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol?
6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol has a molecular weight of 373.50 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol is sourced from PubChem (CID 163048202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).