1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea

C32H36N4O2 — CID 68533741

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea (PubChem CID 68533741) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
• PubChem CID: 68533741
• Molecular Formula: C32H36N4O2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.28
• IUPAC Name: 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
• SMILES: CC(N[C@H](C)c1ccccc1)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1
• InChI: InChI=1S/C32H36N4O2/c1-22(24-12-7-6-8-13-24)34-23(2)25-17-19-26(20-18-25)35-31(37)36-28-15-11-21-33-30(28)38-29-16-10-9-14-27(29)32(3,4)5/h6-23,34H,1-5H3,(H2,35,36,37)/t22-,23?/m1/s1
• InChIKey: NTOYOROCNCUAPJ-WTQRLHSKSA-N
• XLogP: 8.23
• TPSA: 75.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea?

The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea (CID 68533741) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea.

What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea?

The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea is CC(N[C@H](C)c1ccccc1)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1.

What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea?

The InChIKey is NTOYOROCNCUAPJ-WTQRLHSKSA-N. The full InChI is InChI=1S/C32H36N4O2/c1-22(24-12-7-6-8-13-24)34-23(2)25-17-19-26(20-18-25)35-31(37)36-28-15-11-21-33-30(28)38-29-16-10-9-14-27(29)32(3,4)5/h6-23,34H,1-5H3,(H2,35,36,37)/t22-,23?/m1/s1.

What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea?

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea has a molecular weight of 508.67 g/mol, XLogP of 8.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea is sourced from PubChem (CID 68533741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).