1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(1-phenylethyl)piperidin-4-yl]methoxy]phenyl]urea

C36H42N4O3 — CID 152744711

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(1-phenylethyl)piperidin-4-yl]methoxy]phenyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(1-phenylethyl)piperidin-4-yl]methoxy]phenyl]urea (PubChem CID 152744711) has the molecular formula C36H42N4O3 and a molecular weight of 578.76 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(1-phenylethyl)piperidin-4-yl]methoxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(1-phenylethyl)piperidin-4-yl]methoxy]phenyl]urea
• PubChem CID: 152744711
• Molecular Formula: C36H42N4O3
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.33
• IUPAC Name: 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(1-phenylethyl)piperidin-4-yl]methoxy]phenyl]urea
• SMILES: CC(c1ccccc1)N1CCC(COc2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)cc2)CC1
• InChI: InChI=1S/C36H42N4O3/c1-26(28-11-6-5-7-12-28)40-23-20-27(21-24-40)25-42-30-18-16-29(17-19-30)38-35(41)39-32-14-10-22-37-34(32)43-33-15-9-8-13-31(33)36(2,3)4/h5-19,22,26-27H,20-21,23-25H2,1-4H3,(H2,38,39,41)
• InChIKey: JLYSNSHDTONSTI-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(1-phenylethyl)piperidin-4-yl]methoxy]phenyl]urea?

The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(1-phenylethyl)piperidin-4-yl]methoxy]phenyl]urea (CID 152744711) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(1-phenylethyl)piperidin-4-yl]methoxy]phenyl]urea.

What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(1-phenylethyl)piperidin-4-yl]methoxy]phenyl]urea?

The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(1-phenylethyl)piperidin-4-yl]methoxy]phenyl]urea is CC(c1ccccc1)N1CCC(COc2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)cc2)CC1.

What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(1-phenylethyl)piperidin-4-yl]methoxy]phenyl]urea?

The InChIKey is JLYSNSHDTONSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O3/c1-26(28-11-6-5-7-12-28)40-23-20-27(21-24-40)25-42-30-18-16-29(17-19-30)38-35(41)39-32-14-10-22-37-34(32)43-33-15-9-8-13-31(33)36(2,3)4/h5-19,22,26-27H,20-21,23-25H2,1-4H3,(H2,38,39,41).

What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(1-phenylethyl)piperidin-4-yl]methoxy]phenyl]urea?

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[[1-(1-phenylethyl)piperidin-4-yl]methoxy]phenyl]urea has a molecular weight of 578.76 g/mol, XLogP of 8.67, 9 rotatable bonds, 2 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-[4-[[1-(1-phenylethyl)piperidin-4-yl]methoxy]phenyl]urea is sourced from PubChem (CID 152744711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).