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

C29H47N3O2 — CID 10742963

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecyl-1,2-oxazol-3-yl)urea
SMILESCCCCCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)no1
InChIInChI=1S/C29H47N3O2/c1-6-7-8-9-10-11-12-13-14-15-16-18-24-21-27(32-34-24)30-29(33)31-28-25(22(2)3)19-17-20-26(28)23(4)5/h17,19-23H,6-16,18H2,1-5H3,(H2,30,31,32,33)
InChIKeyRVCXSEPZHZNOAW-UHFFFAOYSA-N
MW469.71 g/mol
LogP9.42
Rot. Bonds16

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

1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecyl-1,2-oxazol-3-yl)urea (PubChem CID 10742963) has the molecular formula C29H47N3O2 and a molecular weight of 469.71 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecyl-1,2-oxazol-3-yl)urea
PubChem CID10742963
Molecular FormulaC29H47N3O2
Molecular Weight469.71 g/mol
Exact Mass469.37
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecyl-1,2-oxazol-3-yl)urea
SMILESCCCCCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)no1
InChIInChI=1S/C29H47N3O2/c1-6-7-8-9-10-11-12-13-14-15-16-18-24-21-27(32-34-24)30-29(33)31-28-25(22(2)3)19-17-20-26(28)23(4)5/h17,19-23H,6-16,18H2,1-5H3,(H2,30,31,32,33)
InChIKeyRVCXSEPZHZNOAW-UHFFFAOYSA-N
XLogP9.42
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.71
LogP ≤ 59.42
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-(5-tridecyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecyl-1,2-oxazol-3-yl)urea (CID 10742963) is 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecyl-1,2-oxazol-3-yl)urea is CCCCCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)no1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecyl-1,2-oxazol-3-yl)urea?
The InChIKey is RVCXSEPZHZNOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O2/c1-6-7-8-9-10-11-12-13-14-15-16-18-24-21-27(32-34-24)30-29(33)31-28-25(22(2)3)19-17-20-26(28)23(4)5/h17,19-23H,6-16,18H2,1-5H3,(H2,30,31,32,33).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecyl-1,2-oxazol-3-yl)urea?
1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecyl-1,2-oxazol-3-yl)urea has a molecular weight of 469.71 g/mol, XLogP of 9.42, 16 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-(5-tridecyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 10742963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).