1-[4-[2-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethoxy]phenyl]propan-1-one

C22H28N2O4 — CID 169410583

About 1-[4-[2-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethoxy]phenyl]propan-1-one

1-[4-[2-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethoxy]phenyl]propan-1-one (PubChem CID 169410583) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[4-[2-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethoxy]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethoxy]phenyl]propan-1-one
• PubChem CID: 169410583
• Molecular Formula: C22H28N2O4
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.20
• IUPAC Name: 1-[4-[2-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethoxy]phenyl]propan-1-one
• SMILES: CCC(=O)c1ccc(OCC(=O)N2CCc3oc(CCC(C)C)nc3C2)cc1
• InChI: InChI=1S/C22H28N2O4/c1-4-19(25)16-6-8-17(9-7-16)27-14-22(26)24-12-11-20-18(13-24)23-21(28-20)10-5-15(2)3/h6-9,15H,4-5,10-14H2,1-3H3
• InChIKey: SQVCJCXRJMMEDE-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 72.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethoxy]phenyl]propan-1-one?

The IUPAC name of 1-[4-[2-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethoxy]phenyl]propan-1-one (CID 169410583) is 1-[4-[2-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethoxy]phenyl]propan-1-one.

What is the SMILES notation for 1-[4-[2-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethoxy]phenyl]propan-1-one?

The canonical SMILES for 1-[4-[2-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(=O)N2CCc3oc(CCC(C)C)nc3C2)cc1.

What is the InChIKey of 1-[4-[2-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethoxy]phenyl]propan-1-one?

The InChIKey is SQVCJCXRJMMEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-4-19(25)16-6-8-17(9-7-16)27-14-22(26)24-12-11-20-18(13-24)23-21(28-20)10-5-15(2)3/h6-9,15H,4-5,10-14H2,1-3H3.

What are the key properties of 1-[4-[2-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethoxy]phenyl]propan-1-one?

1-[4-[2-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethoxy]phenyl]propan-1-one has a molecular weight of 384.48 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-(3-methylbutyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethoxy]phenyl]propan-1-one is sourced from PubChem (CID 169410583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).