3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide

C25H28BrN3O3 — CID 44581161

IUPAC3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1
InChIInChI=1S/C25H28BrN3O3/c1-27-23(31)18-3-2-4-20(15-18)25(12-9-22(30)28-24(25)32)19-10-13-29(14-11-19)16-17-5-7-21(26)8-6-17/h2-8,15,19H,9-14,16H2,1H3,(H,27,31)(H,28,30,32)
InChIKeySKDJYBDSINXHGF-UHFFFAOYSA-N
MW498.42 g/mol
LogP3.40
Rot. Bonds5

About 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide

3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide (PubChem CID 44581161) has the molecular formula C25H28BrN3O3 and a molecular weight of 498.42 g/mol. Its IUPAC name is 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide
PubChem CID44581161
Molecular FormulaC25H28BrN3O3
Molecular Weight498.42 g/mol
Exact Mass497.13
IUPAC Name3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1
InChIInChI=1S/C25H28BrN3O3/c1-27-23(31)18-3-2-4-20(15-18)25(12-9-22(30)28-24(25)32)19-10-13-29(14-11-19)16-17-5-7-21(26)8-6-17/h2-8,15,19H,9-14,16H2,1H3,(H,27,31)(H,28,30,32)
InChIKeySKDJYBDSINXHGF-UHFFFAOYSA-N
XLogP3.40
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide?
The IUPAC name of 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide (CID 44581161) is 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide?
The canonical SMILES for 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide is CNC(=O)c1cccc(C2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1.
What is the InChIKey of 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide?
The InChIKey is SKDJYBDSINXHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O3/c1-27-23(31)18-3-2-4-20(15-18)25(12-9-22(30)28-24(25)32)19-10-13-29(14-11-19)16-17-5-7-21(26)8-6-17/h2-8,15,19H,9-14,16H2,1H3,(H,27,31)(H,28,30,32).
What are the key properties of 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide?
3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide has a molecular weight of 498.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 44581161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).