1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2-phenyl-1-pyrrolidin-3-ylethoxy)phenyl]urea

C34H38N4O3 — CID 68534827

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2-phenyl-1-pyrrolidin-3-ylethoxy)phenyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2-phenyl-1-pyrrolidin-3-ylethoxy)phenyl]urea (PubChem CID 68534827) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2-phenyl-1-pyrrolidin-3-ylethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2-phenyl-1-pyrrolidin-3-ylethoxy)phenyl]urea
• PubChem CID: 68534827
• Molecular Formula: C34H38N4O3
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.29
• IUPAC Name: 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2-phenyl-1-pyrrolidin-3-ylethoxy)phenyl]urea
• SMILES: CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1cccc(OC(Cc2ccccc2)C2CCNC2)c1
• InChI: InChI=1S/C34H38N4O3/c1-34(2,3)28-15-7-8-17-30(28)41-32-29(16-10-19-36-32)38-33(39)37-26-13-9-14-27(22-26)40-31(25-18-20-35-23-25)21-24-11-5-4-6-12-24/h4-17,19,22,25,31,35H,18,20-21,23H2,1-3H3,(H2,37,38,39)
• InChIKey: WZINVVBPJWCODS-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 84.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2-phenyl-1-pyrrolidin-3-ylethoxy)phenyl]urea?

The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2-phenyl-1-pyrrolidin-3-ylethoxy)phenyl]urea (CID 68534827) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2-phenyl-1-pyrrolidin-3-ylethoxy)phenyl]urea.

What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2-phenyl-1-pyrrolidin-3-ylethoxy)phenyl]urea?

The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2-phenyl-1-pyrrolidin-3-ylethoxy)phenyl]urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1cccc(OC(Cc2ccccc2)C2CCNC2)c1.

What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2-phenyl-1-pyrrolidin-3-ylethoxy)phenyl]urea?

The InChIKey is WZINVVBPJWCODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O3/c1-34(2,3)28-15-7-8-17-30(28)41-32-29(16-10-19-36-32)38-33(39)37-26-13-9-14-27(22-26)40-31(25-18-20-35-23-25)21-24-11-5-4-6-12-24/h4-17,19,22,25,31,35H,18,20-21,23H2,1-3H3,(H2,37,38,39).

What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2-phenyl-1-pyrrolidin-3-ylethoxy)phenyl]urea?

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2-phenyl-1-pyrrolidin-3-ylethoxy)phenyl]urea has a molecular weight of 550.70 g/mol, XLogP of 7.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(2-phenyl-1-pyrrolidin-3-ylethoxy)phenyl]urea is sourced from PubChem (CID 68534827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).