1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone

C25H31BrN2O — CID 24739387

IUPAC1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C25H31BrN2O/c1-20(29)28-15-5-14-25(19-28,22-6-3-2-4-7-22)23-12-16-27(17-13-23)18-21-8-10-24(26)11-9-21/h2-4,6-11,23H,5,12-19H2,1H3
InChIKeyZZNJOZRGMRQBSR-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.24
Rot. Bonds4

About 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone

1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone (PubChem CID 24739387) has the molecular formula C25H31BrN2O and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone
PubChem CID24739387
Molecular FormulaC25H31BrN2O
Molecular Weight455.44 g/mol
Exact Mass454.16
IUPAC Name1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C25H31BrN2O/c1-20(29)28-15-5-14-25(19-28,22-6-3-2-4-7-22)23-12-16-27(17-13-23)18-21-8-10-24(26)11-9-21/h2-4,6-11,23H,5,12-19H2,1H3
InChIKeyZZNJOZRGMRQBSR-UHFFFAOYSA-N
XLogP5.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1''-(4-Bromo-benzyl)-3-phenyl-[3,4'']bipiperidinyl-2,6-dione
CID 14479864
1-[4-(4-Bromobenzyl)piperazin-1-yl]-3-methylbutan-1-one
CID 773311
1-Benzyl-4-[3-(4-bromophenyl)acryloyl]piperazine
CID 1220338
(+/-)-1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidine-1-carbaldehyde
CID 24739386
(+/-)-1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidine-1-sulfonamide
CID 24739388
(+/-)-Ethyl 1''-(4-bromobenzyl)-3-phenyl-3,4''-bipiperidine-1-carboxylate
CID 24739555
(+)-2-(1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidin-1-yl)acetamide
CID 24739886
1-[3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]propan-1-one
CID 24739888
(+/-)-1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidine-1-carboxamide
CID 24739889
1-[4-[4-[(4-Bromophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 44389684
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone (CID 24739387) is 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone is CC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1.
What is the InChIKey of 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone?
The InChIKey is ZZNJOZRGMRQBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O/c1-20(29)28-15-5-14-25(19-28,22-6-3-2-4-7-22)23-12-16-27(17-13-23)18-21-8-10-24(26)11-9-21/h2-4,6-11,23H,5,12-19H2,1H3.
What are the key properties of 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone?
1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone has a molecular weight of 455.44 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]ethanone is sourced from PubChem (CID 24739387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).