[1-[(4-bromophenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C23H33BrN2O — CID 3968464

IUPAC[1-[(4-bromophenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C23H33BrN2O/c1-22(2)12-20-13-23(3,15-22)16-26(20)21(27)18-8-10-25(11-9-18)14-17-4-6-19(24)7-5-17/h4-7,18,20H,8-16H2,1-3H3
InChIKeyWJPLYVQYZPMIAQ-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.09
Rot. Bonds3

About [1-[(4-bromophenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[1-[(4-bromophenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 3968464) has the molecular formula C23H33BrN2O and a molecular weight of 433.43 g/mol. Its IUPAC name is [1-[(4-bromophenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[1-[(4-bromophenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID3968464
Molecular FormulaC23H33BrN2O
Molecular Weight433.43 g/mol
Exact Mass432.18
IUPAC Name[1-[(4-bromophenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C23H33BrN2O/c1-22(2)12-20-13-23(3,15-22)16-26(20)21(27)18-8-10-25(11-9-18)14-17-4-6-19(24)7-5-17/h4-7,18,20H,8-16H2,1-3H3
InChIKeyWJPLYVQYZPMIAQ-UHFFFAOYSA-N
XLogP5.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 4240536
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 6973310
piperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 7828248
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(4-bromophenyl)acetate
CID 7825859
1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 783332
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-bromobenzoate
CID 98166180
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate
CID 5102666
1-[(4-bromophenyl)methyl]-4,4-dimethylpiperidine
CID 58266760
(3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 107980322
(1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 98089225
2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3154303
1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride
CID 54116057

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromophenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [1-[(4-bromophenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 3968464) is [1-[(4-bromophenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [1-[(4-bromophenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [1-[(4-bromophenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is CC1(C)CC2CC(C)(CN2C(=O)C2CCN(Cc3ccc(Br)cc3)CC2)C1.
What is the InChIKey of [1-[(4-bromophenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is WJPLYVQYZPMIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN2O/c1-22(2)12-20-13-23(3,15-22)16-26(20)21(27)18-8-10-25(11-9-18)14-17-4-6-19(24)7-5-17/h4-7,18,20H,8-16H2,1-3H3.
What are the key properties of [1-[(4-bromophenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[1-[(4-bromophenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 433.43 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromophenyl)methyl]piperidin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 3968464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).