2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide

C24H36BrN3O4 — CID 158516621

About 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide

2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide (PubChem CID 158516621) has the molecular formula C24H36BrN3O4 and a molecular weight of 510.47 g/mol. Its IUPAC name is 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide
• PubChem CID: 158516621
• Molecular Formula: C24H36BrN3O4
• Molecular Weight: 510.47 g/mol
• Exact Mass: 509.19
• IUPAC Name: 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide
• SMILES: CON(C)C(=O)CN1CCC(C2CCN(C(=O)[C@H](C)Cc3ccc(O)c(Br)c3)CC2)CC1
• InChI: InChI=1S/C24H36BrN3O4/c1-17(14-18-4-5-22(29)21(25)15-18)24(31)28-12-8-20(9-13-28)19-6-10-27(11-7-19)16-23(30)26(2)32-3/h4-5,15,17,19-20,29H,6-14,16H2,1-3H3/t17-/m1/s1
• InChIKey: XPFYLFBDBSNXRI-QGZVFWFLSA-N
• XLogP: 3.30
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide?

The IUPAC name of 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide (CID 158516621) is 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide.

What is the SMILES notation for 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide?

The canonical SMILES for 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide is CON(C)C(=O)CN1CCC(C2CCN(C(=O)[C@H](C)Cc3ccc(O)c(Br)c3)CC2)CC1.

What is the InChIKey of 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide?

The InChIKey is XPFYLFBDBSNXRI-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H36BrN3O4/c1-17(14-18-4-5-22(29)21(25)15-18)24(31)28-12-8-20(9-13-28)19-6-10-27(11-7-19)16-23(30)26(2)32-3/h4-5,15,17,19-20,29H,6-14,16H2,1-3H3/t17-/m1/s1.

What are the key properties of 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide?

2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide has a molecular weight of 510.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 158516621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).