3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propan-2-ylpiperidine-2,6-dione

C26H31BrN2O2 — CID 44580859

IUPAC3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propan-2-ylpiperidine-2,6-dione
SMILESCC(C)N1C(=O)CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O
InChIInChI=1S/C26H31BrN2O2/c1-19(2)29-24(30)12-15-26(25(29)31,21-6-4-3-5-7-21)22-13-16-28(17-14-22)18-20-8-10-23(27)11-9-20/h3-11,19,22H,12-18H2,1-2H3
InChIKeyMJQWCIMLNQNHQW-UHFFFAOYSA-N
MW483.45 g/mol
LogP5.16
Rot. Bonds5

About 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propan-2-ylpiperidine-2,6-dione

3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propan-2-ylpiperidine-2,6-dione (PubChem CID 44580859) has the molecular formula C26H31BrN2O2 and a molecular weight of 483.45 g/mol. Its IUPAC name is 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propan-2-ylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propan-2-ylpiperidine-2,6-dione
PubChem CID44580859
Molecular FormulaC26H31BrN2O2
Molecular Weight483.45 g/mol
Exact Mass482.16
IUPAC Name3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propan-2-ylpiperidine-2,6-dione
SMILESCC(C)N1C(=O)CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O
InChIInChI=1S/C26H31BrN2O2/c1-19(2)29-24(30)12-15-26(25(29)31,21-6-4-3-5-7-21)22-13-16-28(17-14-22)18-20-8-10-23(27)11-9-20/h3-11,19,22H,12-18H2,1-2H3
InChIKeyMJQWCIMLNQNHQW-UHFFFAOYSA-N
XLogP5.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
[4-[4-[1-(4-Bromophenyl)vinyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
CID 511309
[4-[4-[1-(4-Bromophenyl)ethyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
CID 511299
(+/-)-1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidine-1-carbaldehyde
CID 24739386
(+)-1-(1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidin-1-yl)ethanone
CID 24739387
1-[3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]propan-1-one
CID 24739888
1-[4-[4-[(4-Bromophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 44389684
(+/-)-3-(3-Aminophenyl)-1''-(4-bromobenzyl)-3,4''-bipiperidine-2,6-dione
CID 44580798
3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-1-(methylsulfanylmethyl)-3-phenylpiperidine-2,6-dione
CID 44580878
1-[3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone
CID 44580902
(+/-)-1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidin-6-one
CID 44580939

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propan-2-ylpiperidine-2,6-dione?
The IUPAC name of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propan-2-ylpiperidine-2,6-dione (CID 44580859) is 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propan-2-ylpiperidine-2,6-dione.
What is the SMILES notation for 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propan-2-ylpiperidine-2,6-dione?
The canonical SMILES for 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propan-2-ylpiperidine-2,6-dione is CC(C)N1C(=O)CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O.
What is the InChIKey of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propan-2-ylpiperidine-2,6-dione?
The InChIKey is MJQWCIMLNQNHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN2O2/c1-19(2)29-24(30)12-15-26(25(29)31,21-6-4-3-5-7-21)22-13-16-28(17-14-22)18-20-8-10-23(27)11-9-20/h3-11,19,22H,12-18H2,1-2H3.
What are the key properties of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propan-2-ylpiperidine-2,6-dione?
3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propan-2-ylpiperidine-2,6-dione has a molecular weight of 483.45 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenyl-1-propan-2-ylpiperidine-2,6-dione is sourced from PubChem (CID 44580859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).