1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol

C22H27ClN2O2 — CID 46014226

IUPAC1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol
SMILESCCCC(O)CN(Cc1ccccc1)CC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C22H27ClN2O2/c1-2-6-20(26)15-25(14-17-7-4-3-5-8-17)16-21-13-22(24-27-21)18-9-11-19(23)12-10-18/h3-5,7-12,20-21,26H,2,6,13-16H2,1H3
InChIKeyWBJWSQVNPYVVHY-UHFFFAOYSA-N
MW386.92 g/mol
LogP4.50
Rot. Bonds9

About 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol

1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol (PubChem CID 46014226) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol.

Molecular Properties

Compound Name1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol
PubChem CID46014226
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol
SMILESCCCC(O)CN(Cc1ccccc1)CC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C22H27ClN2O2/c1-2-6-20(26)15-25(14-17-7-4-3-5-8-17)16-21-13-22(24-27-21)18-9-11-19(23)12-10-18/h3-5,7-12,20-21,26H,2,6,13-16H2,1H3
InChIKeyWBJWSQVNPYVVHY-UHFFFAOYSA-N
XLogP4.50
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol?
The IUPAC name of 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol (CID 46014226) is 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol.
What is the SMILES notation for 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol?
The canonical SMILES for 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol is CCCC(O)CN(Cc1ccccc1)CC1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol?
The InChIKey is WBJWSQVNPYVVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-2-6-20(26)15-25(14-17-7-4-3-5-8-17)16-21-13-22(24-27-21)18-9-11-19(23)12-10-18/h3-5,7-12,20-21,26H,2,6,13-16H2,1H3.
What are the key properties of 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol?
1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol has a molecular weight of 386.92 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol is sourced from PubChem (CID 46014226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).