[4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

C27H35BrN2O2 — CID 511298

IUPAC[4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(C(O)c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C27H35BrN2O2/c1-19-5-4-6-20(2)24(19)26(32)29-17-13-27(3,14-18-29)30-15-11-22(12-16-30)25(31)21-7-9-23(28)10-8-21/h4-10,22,25,31H,11-18H2,1-3H3
InChIKeyIYUGABYSRYTCQT-UHFFFAOYSA-N
MW499.49 g/mol
LogP5.51
Rot. Bonds4

About [4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

[4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone (PubChem CID 511298) has the molecular formula C27H35BrN2O2 and a molecular weight of 499.49 g/mol. Its IUPAC name is [4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
PubChem CID511298
Molecular FormulaC27H35BrN2O2
Molecular Weight499.49 g/mol
Exact Mass498.19
IUPAC Name[4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(C(O)c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C27H35BrN2O2/c1-19-5-4-6-20(2)24(19)26(32)29-17-13-27(3,14-18-29)30-15-11-22(12-16-30)25(31)21-7-9-23(28)10-8-21/h4-10,22,25,31H,11-18H2,1-3H3
InChIKeyIYUGABYSRYTCQT-UHFFFAOYSA-N
XLogP5.51
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-[1-(4-Bromophenyl)vinyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
CID 511309
(4-Bromophenyl)-[1-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]-4-piperidyl]methanone
CID 457671
[4-[4-[1-(4-Bromophenyl)ethyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
CID 511299
[4-[4-[(4-Bromophenyl)methyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
CID 457875
[4-[4-[(Z)-C-(4-bromophenyl)-N-phenylmethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 44337315
[(4-Bromophenyl)-[1-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]-4-piperidyl]methyl] propanoate
CID 483726
(4-Bromo-2-fluorophenyl)-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 46402075
(2-Bromo-5-fluorophenyl)-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 60364959
(5-Bromo-2-fluorophenyl)-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 60432139
(2-Bromo-4-fluorophenyl)-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 85480390
(2,6-Dimethylphenyl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 112287173
[4-[4-[(4-Bromophenyl)-methoxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 21334117

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The IUPAC name of [4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone (CID 511298) is [4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone.
What is the SMILES notation for [4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The canonical SMILES for [4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone is Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(C(O)c3ccc(Br)cc3)CC2)CC1.
What is the InChIKey of [4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The InChIKey is IYUGABYSRYTCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrN2O2/c1-19-5-4-6-20(2)24(19)26(32)29-17-13-27(3,14-18-29)30-15-11-22(12-16-30)25(31)21-7-9-23(28)10-8-21/h4-10,22,25,31H,11-18H2,1-3H3.
What are the key properties of [4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
[4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone has a molecular weight of 499.49 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone is sourced from PubChem (CID 511298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).