1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea

C26H41N3O2 — CID 11796760

IUPAC1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)on1
InChIInChI=1S/C26H41N3O2/c1-6-7-8-9-10-11-12-13-15-21-18-24(31-29-21)27-26(30)28-25-22(19(2)3)16-14-17-23(25)20(4)5/h14,16-20H,6-13,15H2,1-5H3,(H2,27,28,30)
InChIKeySZHCMIYNUQMVGQ-UHFFFAOYSA-N
MW427.63 g/mol
LogP8.25
Rot. Bonds13

About 1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea

1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 11796760) has the molecular formula C26H41N3O2 and a molecular weight of 427.63 g/mol. Its IUPAC name is 1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID11796760
Molecular FormulaC26H41N3O2
Molecular Weight427.63 g/mol
Exact Mass427.32
IUPAC Name1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)on1
InChIInChI=1S/C26H41N3O2/c1-6-7-8-9-10-11-12-13-15-21-18-24(31-29-21)27-26(30)28-25-22(19(2)3)16-14-17-23(25)20(4)5/h14,16-20H,6-13,15H2,1-5H3,(H2,27,28,30)
InChIKeySZHCMIYNUQMVGQ-UHFFFAOYSA-N
XLogP8.25
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 58.25
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-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea
CID 19812020
1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
CID 141032891
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-[5-[(dibutylamino)methyl]-1,2-oxazol-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 19812018
1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea
CID 10527767
1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10432503
1-[2,6-di(propan-2-yl)phenyl]-3-(hexylsulfamoyl)urea
CID 10667693
1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10049142
1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(octadecyl)sulfamoyl]urea
CID 10578886
1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea
CID 10625730
dodecan-2-yl N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbamate
CID 10025826

Frequently Asked Questions

What is the IUPAC name of 1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea (CID 11796760) is 1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)on1.
What is the InChIKey of 1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is SZHCMIYNUQMVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O2/c1-6-7-8-9-10-11-12-13-15-21-18-24(31-29-21)27-26(30)28-25-22(19(2)3)16-14-17-23(25)20(4)5/h14,16-20H,6-13,15H2,1-5H3,(H2,27,28,30).
What are the key properties of 1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 427.63 g/mol, XLogP of 8.25, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 11796760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).