1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-phenylurea

C22H23N3O2 — CID 68533690

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-phenylurea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccccc1
InChIInChI=1S/C22H23N3O2/c1-22(2,3)17-12-7-8-14-19(17)27-20-18(13-9-15-23-20)25-21(26)24-16-10-5-4-6-11-16/h4-15H,1-3H3,(H2,24,25,26)
InChIKeyZHNWTUFEXOWNBM-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.82
Rot. Bonds4

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-phenylurea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-phenylurea (PubChem CID 68533690) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-phenylurea
PubChem CID68533690
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-phenylurea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccccc1
InChIInChI=1S/C22H23N3O2/c1-22(2,3)17-12-7-8-14-19(17)27-20-18(13-9-15-23-20)25-21(26)24-16-10-5-4-6-11-16/h4-15H,1-3H3,(H2,24,25,26)
InChIKeyZHNWTUFEXOWNBM-UHFFFAOYSA-N
XLogP5.82
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-phenylurea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-phenylurea (CID 68533690) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-phenylurea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-phenylurea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-phenylurea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccccc1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-phenylurea?
The InChIKey is ZHNWTUFEXOWNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-22(2,3)17-12-7-8-14-19(17)27-20-18(13-9-15-23-20)25-21(26)24-16-10-5-4-6-11-16/h4-15H,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-phenylurea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-phenylurea has a molecular weight of 361.45 g/mol, XLogP of 5.82, 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-phenylurea is sourced from PubChem (CID 68533690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).