1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]urea

C23H32N2O2 — CID 24820187

IUPAC1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=O)NC(C)(C)C
InChIInChI=1S/C23H32N2O2/c1-15(2)19-13-18(27-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(26)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,26)
InChIKeyWLIVADBOJWNAPY-UHFFFAOYSA-N
MW368.52 g/mol
LogP6.65
Rot. Bonds5

About 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]urea

1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 24820187) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]urea
PubChem CID24820187
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=O)NC(C)(C)C
InChIInChI=1S/C23H32N2O2/c1-15(2)19-13-18(27-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(26)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,26)
InChIKeyWLIVADBOJWNAPY-UHFFFAOYSA-N
XLogP6.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]urea (CID 24820187) is 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is WLIVADBOJWNAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-15(2)19-13-18(27-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(26)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,26).
What are the key properties of 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]urea?
1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 368.52 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 24820187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).