1-(azetidin-1-yl)ethanone;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-methyl-1-(2-propan-2-ylphenyl)urea

C23H30F2N4O3 — CID 167456637

About 1-(azetidin-1-yl)ethanone;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-methyl-1-(2-propan-2-ylphenyl)urea

1-(azetidin-1-yl)ethanone;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-methyl-1-(2-propan-2-ylphenyl)urea (PubChem CID 167456637) has the molecular formula C23H30F2N4O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-(azetidin-1-yl)ethanone;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-methyl-1-(2-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-(azetidin-1-yl)ethanone;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-methyl-1-(2-propan-2-ylphenyl)urea
• PubChem CID: 167456637
• Molecular Formula: C23H30F2N4O3
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.23
• IUPAC Name: 1-(azetidin-1-yl)ethanone;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-methyl-1-(2-propan-2-ylphenyl)urea
• SMILES: CC(=O)N1CCC1.Cc1ccc(NC(=O)N(C)c2ccccc2C(C)C)c(OC(F)F)n1
• InChI: InChI=1S/C18H21F2N3O2.C5H9NO/c1-11(2)13-7-5-6-8-15(13)23(4)18(24)22-14-10-9-12(3)21-16(14)25-17(19)20;1-5(7)6-3-2-4-6/h5-11,17H,1-4H3,(H,22,24);2-4H2,1H3
• InChIKey: ANMSODLYHRQNKO-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)ethanone;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-methyl-1-(2-propan-2-ylphenyl)urea?

The IUPAC name of 1-(azetidin-1-yl)ethanone;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-methyl-1-(2-propan-2-ylphenyl)urea (CID 167456637) is 1-(azetidin-1-yl)ethanone;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-methyl-1-(2-propan-2-ylphenyl)urea.

What is the SMILES notation for 1-(azetidin-1-yl)ethanone;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-methyl-1-(2-propan-2-ylphenyl)urea?

The canonical SMILES for 1-(azetidin-1-yl)ethanone;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-methyl-1-(2-propan-2-ylphenyl)urea is CC(=O)N1CCC1.Cc1ccc(NC(=O)N(C)c2ccccc2C(C)C)c(OC(F)F)n1.

What is the InChIKey of 1-(azetidin-1-yl)ethanone;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-methyl-1-(2-propan-2-ylphenyl)urea?

The InChIKey is ANMSODLYHRQNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2.C5H9NO/c1-11(2)13-7-5-6-8-15(13)23(4)18(24)22-14-10-9-12(3)21-16(14)25-17(19)20;1-5(7)6-3-2-4-6/h5-11,17H,1-4H3,(H,22,24);2-4H2,1H3.

What are the key properties of 1-(azetidin-1-yl)ethanone;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-methyl-1-(2-propan-2-ylphenyl)urea?

1-(azetidin-1-yl)ethanone;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-methyl-1-(2-propan-2-ylphenyl)urea has a molecular weight of 448.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azetidin-1-yl)ethanone;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-methyl-1-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 167456637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).