3-(3-aminophenyl)-3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperidine-2,6-dione

C23H26BrN3O2 — CID 44580798

IUPAC3-(3-aminophenyl)-3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperidine-2,6-dione
SMILESNc1cccc(C2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1
InChIInChI=1S/C23H26BrN3O2/c24-19-6-4-16(5-7-19)15-27-12-9-17(10-13-27)23(11-8-21(28)26-22(23)29)18-2-1-3-20(25)14-18/h1-7,14,17H,8-13,15,25H2,(H,26,28,29)
InChIKeyTWEFZNCEITTXAD-UHFFFAOYSA-N
MW456.38 g/mol
LogP3.62
Rot. Bonds4

About 3-(3-aminophenyl)-3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperidine-2,6-dione

3-(3-aminophenyl)-3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperidine-2,6-dione (PubChem CID 44580798) has the molecular formula C23H26BrN3O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is 3-(3-aminophenyl)-3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-(3-aminophenyl)-3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperidine-2,6-dione
PubChem CID44580798
Molecular FormulaC23H26BrN3O2
Molecular Weight456.38 g/mol
Exact Mass455.12
IUPAC Name3-(3-aminophenyl)-3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperidine-2,6-dione
SMILESNc1cccc(C2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1
InChIInChI=1S/C23H26BrN3O2/c24-19-6-4-16(5-7-19)15-27-12-9-17(10-13-27)23(11-8-21(28)26-22(23)29)18-2-1-3-20(25)14-18/h1-7,14,17H,8-13,15,25H2,(H,26,28,29)
InChIKeyTWEFZNCEITTXAD-UHFFFAOYSA-N
XLogP3.62
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1''-(4-Bromo-benzyl)-3-phenyl-[3,4'']bipiperidinyl-2,6-dione
CID 14479864
(+)-1''-(4-Bromobenzyl)-3-(2,4-difluorophenyl)-3,4''-bipiperidine-2,6-dione
CID 44593651
(+/-)-1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidin-6-one
CID 44580939
3-[1-[(2-Bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-2,6-dione
CID 14479852
3-[1-[(3-Bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-2,6-dione
CID 14479857
3-[3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzamide
CID 44581160
3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-1-methyl-3-phenylpiperidine-2,6-dione
CID 44580823
3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione
CID 44580857
3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propylpiperidine-2,6-dione
CID 44580858
3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propan-2-ylpiperidine-2,6-dione
CID 44580859
3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-2-one
CID 44580960
3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-3-(4-fluorophenyl)piperidine-2,6-dione
CID 44581109

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperidine-2,6-dione?
The IUPAC name of 3-(3-aminophenyl)-3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperidine-2,6-dione (CID 44580798) is 3-(3-aminophenyl)-3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-(3-aminophenyl)-3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperidine-2,6-dione?
The canonical SMILES for 3-(3-aminophenyl)-3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperidine-2,6-dione is Nc1cccc(C2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1.
What is the InChIKey of 3-(3-aminophenyl)-3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperidine-2,6-dione?
The InChIKey is TWEFZNCEITTXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O2/c24-19-6-4-16(5-7-19)15-27-12-9-17(10-13-27)23(11-8-21(28)26-22(23)29)18-2-1-3-20(25)14-18/h1-7,14,17H,8-13,15,25H2,(H,26,28,29).
What are the key properties of 3-(3-aminophenyl)-3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperidine-2,6-dione?
3-(3-aminophenyl)-3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperidine-2,6-dione has a molecular weight of 456.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 44580798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).