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

C34H38N4O3 — CID 68531877

IUPAC1-[4-[(1-benzylpyrrolidin-3-yl)methoxy]phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OCC2CCN(Cc3ccccc3)C2)cc1
InChIInChI=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)
InChIKeyVXAFUAVTKROSLN-UHFFFAOYSA-N
MW550.70 g/mol
LogP7.72
Rot. Bonds9

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 Name1-[4-[(1-benzylpyrrolidin-3-yl)methoxy]phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
PubChem CID68531877
Molecular FormulaC34H38N4O3
Molecular Weight550.70 g/mol
Exact Mass550.29
IUPAC Name1-[4-[(1-benzylpyrrolidin-3-yl)methoxy]phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OCC2CCN(Cc3ccccc3)C2)cc1
InChIInChI=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)
InChIKeyVXAFUAVTKROSLN-UHFFFAOYSA-N
XLogP7.72
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).