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

C21H25ClN2O2 — CID 46014195

IUPAC1-[(3-chlorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]butan-2-ol
SMILESCCC(O)CN(Cc1cccc(Cl)c1)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C21H25ClN2O2/c1-2-19(25)14-24(13-16-7-6-10-18(22)11-16)15-20-12-21(23-26-20)17-8-4-3-5-9-17/h3-11,19-20,25H,2,12-15H2,1H3
InChIKeyZCCVGEGPKZRHNQ-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.11
Rot. Bonds8

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

1-[(3-chlorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]butan-2-ol (PubChem CID 46014195) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]butan-2-ol.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]butan-2-ol
PubChem CID46014195
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name1-[(3-chlorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]butan-2-ol
SMILESCCC(O)CN(Cc1cccc(Cl)c1)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C21H25ClN2O2/c1-2-19(25)14-24(13-16-7-6-10-18(22)11-16)15-20-12-21(23-26-20)17-8-4-3-5-9-17/h3-11,19-20,25H,2,12-15H2,1H3
InChIKeyZCCVGEGPKZRHNQ-UHFFFAOYSA-N
XLogP4.11
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]butan-2-ol?
The IUPAC name of 1-[(3-chlorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]butan-2-ol (CID 46014195) is 1-[(3-chlorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]butan-2-ol.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]butan-2-ol?
The canonical SMILES for 1-[(3-chlorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]butan-2-ol is CCC(O)CN(Cc1cccc(Cl)c1)CC1CC(c2ccccc2)=NO1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]butan-2-ol?
The InChIKey is ZCCVGEGPKZRHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-2-19(25)14-24(13-16-7-6-10-18(22)11-16)15-20-12-21(23-26-20)17-8-4-3-5-9-17/h3-11,19-20,25H,2,12-15H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]butan-2-ol?
1-[(3-chlorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]butan-2-ol has a molecular weight of 372.90 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]butan-2-ol is sourced from PubChem (CID 46014195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).