[1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate

C25H38ClN3O5 — CID 67092779

About [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate

[1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate (PubChem CID 67092779) has the molecular formula C25H38ClN3O5 and a molecular weight of 496.05 g/mol. Its IUPAC name is [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate
• PubChem CID: 67092779
• Molecular Formula: C25H38ClN3O5
• Molecular Weight: 496.05 g/mol
• Exact Mass: 495.25
• IUPAC Name: [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate
• SMILES: CC(=O)OC(C)(C)CNC(=O)NC(C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
• InChI: InChI=1S/C25H38ClN3O5/c1-16(2)20(28-22(32)27-14-24(6,7)34-17(3)30)21(31)29-13-12-25(33,23(4,5)15-29)18-8-10-19(26)11-9-18/h8-11,16,20,33H,12-15H2,1-7H3,(H2,27,28,32)
• InChIKey: WRSJMYKQYWJBOB-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.05
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate?

The IUPAC name of [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate (CID 67092779) is [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate.

What is the SMILES notation for [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate?

The canonical SMILES for [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate is CC(=O)OC(C)(C)CNC(=O)NC(C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C.

What is the InChIKey of [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate?

The InChIKey is WRSJMYKQYWJBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClN3O5/c1-16(2)20(28-22(32)27-14-24(6,7)34-17(3)30)21(31)29-13-12-25(33,23(4,5)15-29)18-8-10-19(26)11-9-18/h8-11,16,20,33H,12-15H2,1-7H3,(H2,27,28,32).

What are the key properties of [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate?

[1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate has a molecular weight of 496.05 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate is sourced from PubChem (CID 67092779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).