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

C19H27N3O2 — CID 86890674

IUPAC1-(5,5-dimethylhexyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
SMILESCC(C)(C)CCCCNC(=O)NCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C19H27N3O2/c1-19(2,3)11-7-8-12-20-18(23)22-14-17-21-13-16(24-17)15-9-5-4-6-10-15/h4-6,9-10,13H,7-8,11-12,14H2,1-3H3,(H2,20,22,23)
InChIKeyJAIBZFJSQSAPMP-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.36
Rot. Bonds7

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

1-(5,5-dimethylhexyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea (PubChem CID 86890674) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-(5,5-dimethylhexyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(5,5-dimethylhexyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
PubChem CID86890674
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-(5,5-dimethylhexyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
SMILESCC(C)(C)CCCCNC(=O)NCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C19H27N3O2/c1-19(2,3)11-7-8-12-20-18(23)22-14-17-21-13-16(24-17)15-9-5-4-6-10-15/h4-6,9-10,13H,7-8,11-12,14H2,1-3H3,(H2,20,22,23)
InChIKeyJAIBZFJSQSAPMP-UHFFFAOYSA-N
XLogP4.36
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 51081529
N-[(5-phenyl-1,3-oxazol-2-yl)methyl]butanamide
CID 47176259
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 71869969
1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 96518506
1-(2-methylsulfanylphenyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 87007829
1-[(1-hydroxycyclohexyl)methyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 110936606
2-methyl-2-[(5-phenyl-1,3-oxazol-2-yl)methylamino]pentanoic acid
CID 43619774
(2R)-2-phenyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]propanamide
CID 99626152
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 111504918
2-hydroxy-2-phenyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]acetamide
CID 111536667
1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 86964499
1-(3-methoxyphenyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 86924588

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylhexyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea?
The IUPAC name of 1-(5,5-dimethylhexyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea (CID 86890674) is 1-(5,5-dimethylhexyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea.
What is the SMILES notation for 1-(5,5-dimethylhexyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea?
The canonical SMILES for 1-(5,5-dimethylhexyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea is CC(C)(C)CCCCNC(=O)NCc1ncc(-c2ccccc2)o1.
What is the InChIKey of 1-(5,5-dimethylhexyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea?
The InChIKey is JAIBZFJSQSAPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-19(2,3)11-7-8-12-20-18(23)22-14-17-21-13-16(24-17)15-9-5-4-6-10-15/h4-6,9-10,13H,7-8,11-12,14H2,1-3H3,(H2,20,22,23).
What are the key properties of 1-(5,5-dimethylhexyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea?
1-(5,5-dimethylhexyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea has a molecular weight of 329.44 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexyl)-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea is sourced from PubChem (CID 86890674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).