3-tert-butyl-1-methyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea

C16H23N3O2 — CID 42790502

IUPAC3-tert-butyl-1-methyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea
SMILESCN(CC1CC(c2ccccc2)=NO1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H23N3O2/c1-16(2,3)17-15(20)19(4)11-13-10-14(18-21-13)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,20)
InChIKeyOPNRXORVJSOJOR-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.62
Rot. Bonds3

About 3-tert-butyl-1-methyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea

3-tert-butyl-1-methyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea (PubChem CID 42790502) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea
PubChem CID42790502
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-tert-butyl-1-methyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea
SMILESCN(CC1CC(c2ccccc2)=NO1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H23N3O2/c1-16(2,3)17-15(20)19(4)11-13-10-14(18-21-13)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,20)
InChIKeyOPNRXORVJSOJOR-UHFFFAOYSA-N
XLogP2.62
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea?
The IUPAC name of 3-tert-butyl-1-methyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea (CID 42790502) is 3-tert-butyl-1-methyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea.
What is the SMILES notation for 3-tert-butyl-1-methyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea?
The canonical SMILES for 3-tert-butyl-1-methyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea is CN(CC1CC(c2ccccc2)=NO1)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-methyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea?
The InChIKey is OPNRXORVJSOJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2,3)17-15(20)19(4)11-13-10-14(18-21-13)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,20).
What are the key properties of 3-tert-butyl-1-methyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea?
3-tert-butyl-1-methyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea has a molecular weight of 289.38 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea is sourced from PubChem (CID 42790502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).