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

C26H33BrN2O — CID 24739888

IUPAC1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C26H33BrN2O/c1-2-25(30)29-16-6-15-26(20-29,22-7-4-3-5-8-22)23-13-17-28(18-14-23)19-21-9-11-24(27)12-10-21/h3-5,7-12,23H,2,6,13-20H2,1H3
InChIKeyGXVJMQIXARBHKG-UHFFFAOYSA-N
MW469.47 g/mol
LogP5.63
Rot. Bonds5

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

1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]propan-1-one (PubChem CID 24739888) has the molecular formula C26H33BrN2O and a molecular weight of 469.47 g/mol. Its IUPAC name is 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]propan-1-one
PubChem CID24739888
Molecular FormulaC26H33BrN2O
Molecular Weight469.47 g/mol
Exact Mass468.18
IUPAC Name1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C26H33BrN2O/c1-2-25(30)29-16-6-15-26(20-29,22-7-4-3-5-8-22)23-13-17-28(18-14-23)19-21-9-11-24(27)12-10-21/h3-5,7-12,23H,2,6,13-20H2,1H3
InChIKeyGXVJMQIXARBHKG-UHFFFAOYSA-N
XLogP5.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 55.63
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
[4-[4-[1-(4-Bromophenyl)vinyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
CID 511309
1-[4-(4-Bromobenzyl)piperazin-1-yl]-3-methylbutan-1-one
CID 773311
1-Benzyl-4-[3-(4-bromophenyl)acryloyl]piperazine
CID 1220338
[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''-(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''-(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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]propan-1-one (CID 24739888) is 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is GXVJMQIXARBHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN2O/c1-2-25(30)29-16-6-15-26(20-29,22-7-4-3-5-8-22)23-13-17-28(18-14-23)19-21-9-11-24(27)12-10-21/h3-5,7-12,23H,2,6,13-20H2,1H3.
What are the key properties of 1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]propan-1-one?
1-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]propan-1-one has a molecular weight of 469.47 g/mol, XLogP of 5.63, 5 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]propan-1-one is sourced from PubChem (CID 24739888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).