2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone

C22H31N3O4 — CID 154822976

About 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone

2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone (PubChem CID 154822976) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
• PubChem CID: 154822976
• Molecular Formula: C22H31N3O4
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.23
• IUPAC Name: 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
• SMILES: COCC1CCN(C(=O)CC2CCCN(c3nc4cc(OC)ccc4o3)C2)CC1
• InChI: InChI=1S/C22H31N3O4/c1-27-15-16-7-10-24(11-8-16)21(26)12-17-4-3-9-25(14-17)22-23-19-13-18(28-2)5-6-20(19)29-22/h5-6,13,16-17H,3-4,7-12,14-15H2,1-2H3
• InChIKey: OCYBKGLTQKEBBR-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 68.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone?

The IUPAC name of 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone (CID 154822976) is 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone?

The canonical SMILES for 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone is COCC1CCN(C(=O)CC2CCCN(c3nc4cc(OC)ccc4o3)C2)CC1.

What is the InChIKey of 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone?

The InChIKey is OCYBKGLTQKEBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-27-15-16-7-10-24(11-8-16)21(26)12-17-4-3-9-25(14-17)22-23-19-13-18(28-2)5-6-20(19)29-22/h5-6,13,16-17H,3-4,7-12,14-15H2,1-2H3.

What are the key properties of 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone?

2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone has a molecular weight of 401.51 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 154822976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).