1-[2,6-di(propan-2-yl)phenyl]-3-(4-dodecyl-1,3-oxazol-2-yl)urea

C28H45N3O2 — CID 10695097

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(4-dodecyl-1,3-oxazol-2-yl)urea
SMILESCCCCCCCCCCCCc1coc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C28H45N3O2/c1-6-7-8-9-10-11-12-13-14-15-17-23-20-33-28(29-23)31-27(32)30-26-24(21(2)3)18-16-19-25(26)22(4)5/h16,18-22H,6-15,17H2,1-5H3,(H2,29,30,31,32)
InChIKeyQJIGNWBXZVWVLT-UHFFFAOYSA-N
MW455.69 g/mol
LogP9.03
Rot. Bonds15

About 1-[2,6-di(propan-2-yl)phenyl]-3-(4-dodecyl-1,3-oxazol-2-yl)urea

1-[2,6-di(propan-2-yl)phenyl]-3-(4-dodecyl-1,3-oxazol-2-yl)urea (PubChem CID 10695097) has the molecular formula C28H45N3O2 and a molecular weight of 455.69 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(4-dodecyl-1,3-oxazol-2-yl)urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(4-dodecyl-1,3-oxazol-2-yl)urea
PubChem CID10695097
Molecular FormulaC28H45N3O2
Molecular Weight455.69 g/mol
Exact Mass455.35
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(4-dodecyl-1,3-oxazol-2-yl)urea
SMILESCCCCCCCCCCCCc1coc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C28H45N3O2/c1-6-7-8-9-10-11-12-13-14-15-17-23-20-33-28(29-23)31-27(32)30-26-24(21(2)3)18-16-19-25(26)22(4)5/h16,18-22H,6-15,17H2,1-5H3,(H2,29,30,31,32)
InChIKeyQJIGNWBXZVWVLT-UHFFFAOYSA-N
XLogP9.03
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.69
LogP ≤ 59.03
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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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(4-dodecyl-1,3-oxazol-2-yl)urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(4-dodecyl-1,3-oxazol-2-yl)urea (CID 10695097) is 1-[2,6-di(propan-2-yl)phenyl]-3-(4-dodecyl-1,3-oxazol-2-yl)urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(4-dodecyl-1,3-oxazol-2-yl)urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(4-dodecyl-1,3-oxazol-2-yl)urea is CCCCCCCCCCCCc1coc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(4-dodecyl-1,3-oxazol-2-yl)urea?
The InChIKey is QJIGNWBXZVWVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O2/c1-6-7-8-9-10-11-12-13-14-15-17-23-20-33-28(29-23)31-27(32)30-26-24(21(2)3)18-16-19-25(26)22(4)5/h16,18-22H,6-15,17H2,1-5H3,(H2,29,30,31,32).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(4-dodecyl-1,3-oxazol-2-yl)urea?
1-[2,6-di(propan-2-yl)phenyl]-3-(4-dodecyl-1,3-oxazol-2-yl)urea has a molecular weight of 455.69 g/mol, XLogP of 9.03, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(4-dodecyl-1,3-oxazol-2-yl)urea is sourced from PubChem (CID 10695097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).