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

C34H38N4O3 — CID 68531877

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

1-[4-[(1-benzylpyrrolidin-3-yl)methoxy]phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea (PubChem CID 68531877) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is 1-[4-[(1-benzylpyrrolidin-3-yl)methoxy]phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(1-benzylpyrrolidin-3-yl)methoxy]phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
• PubChem CID: 68531877
• Molecular Formula: C34H38N4O3
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.29
• IUPAC Name: 1-[4-[(1-benzylpyrrolidin-3-yl)methoxy]phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
• SMILES: CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OCC2CCN(Cc3ccccc3)C2)cc1
• InChI: InChI=1S/C34H38N4O3/c1-34(2,3)29-12-7-8-14-31(29)41-32-30(13-9-20-35-32)37-33(39)36-27-15-17-28(18-16-27)40-24-26-19-21-38(23-26)22-25-10-5-4-6-11-25/h4-18,20,26H,19,21-24H2,1-3H3,(H2,36,37,39)
• InChIKey: VXAFUAVTKROSLN-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• 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	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(1-benzylpyrrolidin-3-yl)methoxy]phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea (CID 68531877) is 1-[4-[(1-benzylpyrrolidin-3-yl)methoxy]phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea.

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

The canonical SMILES for 1-[4-[(1-benzylpyrrolidin-3-yl)methoxy]phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OCC2CCN(Cc3ccccc3)C2)cc1.

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

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

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

1-[4-[(1-benzylpyrrolidin-3-yl)methoxy]phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea has a molecular weight of 550.70 g/mol, XLogP of 7.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1-benzylpyrrolidin-3-yl)methoxy]phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea is sourced from PubChem (CID 68531877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).