1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea

C16H21N3O3 — CID 111455140

IUPAC1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
SMILESCC(CO)C(C)NC(=O)NCc1cc(-c2ccccc2)on1
InChIInChI=1S/C16H21N3O3/c1-11(10-20)12(2)18-16(21)17-9-14-8-15(22-19-14)13-6-4-3-5-7-13/h3-8,11-12,20H,9-10H2,1-2H3,(H2,17,18,21)
InChIKeyBJJLTMKYZCMZEV-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.16
Rot. Bonds6

About 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea

1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea (PubChem CID 111455140) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
PubChem CID111455140
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
SMILESCC(CO)C(C)NC(=O)NCc1cc(-c2ccccc2)on1
InChIInChI=1S/C16H21N3O3/c1-11(10-20)12(2)18-16(21)17-9-14-8-15(22-19-14)13-6-4-3-5-7-13/h3-8,11-12,20H,9-10H2,1-2H3,(H2,17,18,21)
InChIKeyBJJLTMKYZCMZEV-UHFFFAOYSA-N
XLogP2.16
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea?
The IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea (CID 111455140) is 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea?
The canonical SMILES for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea is CC(CO)C(C)NC(=O)NCc1cc(-c2ccccc2)on1.
What is the InChIKey of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea?
The InChIKey is BJJLTMKYZCMZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11(10-20)12(2)18-16(21)17-9-14-8-15(22-19-14)13-6-4-3-5-7-13/h3-8,11-12,20H,9-10H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea?
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea has a molecular weight of 303.36 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea is sourced from PubChem (CID 111455140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).