1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea

C26H31N3O2 — CID 11611428

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C26H31N3O2/c1-25(2,3)18-13-15-19(16-14-18)28-24(30)29-21-11-9-17-27-23(21)31-22-12-8-7-10-20(22)26(4,5)6/h7-17H,1-6H3,(H2,28,29,30)
InChIKeyCBLLHAMJWDFKBI-UHFFFAOYSA-N
MW417.55 g/mol
LogP7.11
Rot. Bonds4

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea (PubChem CID 11611428) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea
PubChem CID11611428
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C26H31N3O2/c1-25(2,3)18-13-15-19(16-14-18)28-24(30)29-21-11-9-17-27-23(21)31-22-12-8-7-10-20(22)26(4,5)6/h7-17H,1-6H3,(H2,28,29,30)
InChIKeyCBLLHAMJWDFKBI-UHFFFAOYSA-N
XLogP7.11
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea (CID 11611428) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea is CC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is CBLLHAMJWDFKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-25(2,3)18-13-15-19(16-14-18)28-24(30)29-21-11-9-17-27-23(21)31-22-12-8-7-10-20(22)26(4,5)6/h7-17H,1-6H3,(H2,28,29,30).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 417.55 g/mol, XLogP of 7.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 11611428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).