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

C19H27N3O3 — CID 111507638

IUPAC1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
SMILESCC(C)CCC(C)(O)CNC(=O)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C19H27N3O3/c1-14(2)9-10-19(3,24)13-21-18(23)20-11-16-12-25-17(22-16)15-7-5-4-6-8-15/h4-8,12,14,24H,9-11,13H2,1-3H3,(H2,20,21,23)
InChIKeyKQNQIZHTONXZLL-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.33
Rot. Bonds8

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

1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea (PubChem CID 111507638) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
PubChem CID111507638
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
SMILESCC(C)CCC(C)(O)CNC(=O)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C19H27N3O3/c1-14(2)9-10-19(3,24)13-21-18(23)20-11-16-12-25-17(22-16)15-7-5-4-6-8-15/h4-8,12,14,24H,9-11,13H2,1-3H3,(H2,20,21,23)
InChIKeyKQNQIZHTONXZLL-UHFFFAOYSA-N
XLogP3.33
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2,5-dimethylhexyl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 111485178
1-(2-ethyl-2-hydroxybutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
CID 111507637
1-(3-hydroxybutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
CID 111507627
2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552187
1-(2-hydroxy-2,5-dimethylhexyl)-3-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]urea
CID 111455429
1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea
CID 111455276
N-(5-methylhexan-2-yl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 42886686
1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
CID 100767874
3-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]butanoic acid
CID 43468509
2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980654
2-methyl-1-(1-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980457
3-methyl-1-(2-phenyl-1,3-oxazol-4-yl)butan-2-one
CID 164836493

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea?
The IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea (CID 111507638) is 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea?
The canonical SMILES for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea is CC(C)CCC(C)(O)CNC(=O)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea?
The InChIKey is KQNQIZHTONXZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14(2)9-10-19(3,24)13-21-18(23)20-11-16-12-25-17(22-16)15-7-5-4-6-8-15/h4-8,12,14,24H,9-11,13H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea?
1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea has a molecular weight of 345.44 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea is sourced from PubChem (CID 111507638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).