1-[4-(3-methoxyazetidin-1-yl)phenyl]-3-phenylurea

C17H19N3O2 — CID 91814617

IUPAC1-[4-(3-methoxyazetidin-1-yl)phenyl]-3-phenylurea
SMILESCOC1CN(c2ccc(NC(=O)Nc3ccccc3)cc2)C1
InChIInChI=1S/C17H19N3O2/c1-22-16-11-20(12-16)15-9-7-14(8-10-15)19-17(21)18-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H2,18,19,21)
InChIKeyPXUIFYPYLCIIAE-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.17
Rot. Bonds4

About 1-[4-(3-methoxyazetidin-1-yl)phenyl]-3-phenylurea

1-[4-(3-methoxyazetidin-1-yl)phenyl]-3-phenylurea (PubChem CID 91814617) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[4-(3-methoxyazetidin-1-yl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(3-methoxyazetidin-1-yl)phenyl]-3-phenylurea
PubChem CID91814617
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-[4-(3-methoxyazetidin-1-yl)phenyl]-3-phenylurea
SMILESCOC1CN(c2ccc(NC(=O)Nc3ccccc3)cc2)C1
InChIInChI=1S/C17H19N3O2/c1-22-16-11-20(12-16)15-9-7-14(8-10-15)19-17(21)18-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H2,18,19,21)
InChIKeyPXUIFYPYLCIIAE-UHFFFAOYSA-N
XLogP3.17
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyazetidin-1-yl)phenyl]-3-phenylurea?
The IUPAC name of 1-[4-(3-methoxyazetidin-1-yl)phenyl]-3-phenylurea (CID 91814617) is 1-[4-(3-methoxyazetidin-1-yl)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-(3-methoxyazetidin-1-yl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-(3-methoxyazetidin-1-yl)phenyl]-3-phenylurea is COC1CN(c2ccc(NC(=O)Nc3ccccc3)cc2)C1.
What is the InChIKey of 1-[4-(3-methoxyazetidin-1-yl)phenyl]-3-phenylurea?
The InChIKey is PXUIFYPYLCIIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-22-16-11-20(12-16)15-9-7-14(8-10-15)19-17(21)18-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H2,18,19,21).
What are the key properties of 1-[4-(3-methoxyazetidin-1-yl)phenyl]-3-phenylurea?
1-[4-(3-methoxyazetidin-1-yl)phenyl]-3-phenylurea has a molecular weight of 297.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxyazetidin-1-yl)phenyl]-3-phenylurea is sourced from PubChem (CID 91814617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).