1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylimidazol-4-yl)-2-oxoethyl]anilino]phenyl]ethanone

C31H32N4O3 — CID 152882509

About 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylimidazol-4-yl)-2-oxoethyl]anilino]phenyl]ethanone

1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylimidazol-4-yl)-2-oxoethyl]anilino]phenyl]ethanone (PubChem CID 152882509) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylimidazol-4-yl)-2-oxoethyl]anilino]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylimidazol-4-yl)-2-oxoethyl]anilino]phenyl]ethanone
• PubChem CID: 152882509
• Molecular Formula: C31H32N4O3
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.25
• IUPAC Name: 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylimidazol-4-yl)-2-oxoethyl]anilino]phenyl]ethanone
• SMILES: Cn1cnc(C(=O)Cc2ccc(Nc3ccc(CC(=O)c4ccc(N5CCC(O)CC5)cc4)cc3)cc2)c1
• InChI: InChI=1S/C31H32N4O3/c1-34-20-29(32-21-34)31(38)19-23-4-10-26(11-5-23)33-25-8-2-22(3-9-25)18-30(37)24-6-12-27(13-7-24)35-16-14-28(36)15-17-35/h2-13,20-21,28,33,36H,14-19H2,1H3
• InChIKey: UBTGUFANBNIEIC-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylimidazol-4-yl)-2-oxoethyl]anilino]phenyl]ethanone?

The IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylimidazol-4-yl)-2-oxoethyl]anilino]phenyl]ethanone (CID 152882509) is 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylimidazol-4-yl)-2-oxoethyl]anilino]phenyl]ethanone.

What is the SMILES notation for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylimidazol-4-yl)-2-oxoethyl]anilino]phenyl]ethanone?

The canonical SMILES for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylimidazol-4-yl)-2-oxoethyl]anilino]phenyl]ethanone is Cn1cnc(C(=O)Cc2ccc(Nc3ccc(CC(=O)c4ccc(N5CCC(O)CC5)cc4)cc3)cc2)c1.

What is the InChIKey of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylimidazol-4-yl)-2-oxoethyl]anilino]phenyl]ethanone?

The InChIKey is UBTGUFANBNIEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-34-20-29(32-21-34)31(38)19-23-4-10-26(11-5-23)33-25-8-2-22(3-9-25)18-30(37)24-6-12-27(13-7-24)35-16-14-28(36)15-17-35/h2-13,20-21,28,33,36H,14-19H2,1H3.

What are the key properties of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylimidazol-4-yl)-2-oxoethyl]anilino]phenyl]ethanone?

1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylimidazol-4-yl)-2-oxoethyl]anilino]phenyl]ethanone has a molecular weight of 508.62 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1-methylimidazol-4-yl)-2-oxoethyl]anilino]phenyl]ethanone is sourced from PubChem (CID 152882509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).