1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,3-dimethylbutan-1-ol

C21H28BrN3O — CID 137407439

IUPAC1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,3-dimethylbutan-1-ol
SMILESCC(C)C(C)C(O)c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cn1
InChIInChI=1S/C21H28BrN3O/c1-15(2)16(3)21(26)20-9-8-19(14-23-20)25-12-10-24(11-13-25)18-6-4-17(22)5-7-18/h4-9,14-16,21,26H,10-13H2,1-3H3
InChIKeyXKVPXRLEGYUOHV-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.50
Rot. Bonds5

About 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,3-dimethylbutan-1-ol

1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,3-dimethylbutan-1-ol (PubChem CID 137407439) has the molecular formula C21H28BrN3O and a molecular weight of 418.38 g/mol. Its IUPAC name is 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,3-dimethylbutan-1-ol
PubChem CID137407439
Molecular FormulaC21H28BrN3O
Molecular Weight418.38 g/mol
Exact Mass417.14
IUPAC Name1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,3-dimethylbutan-1-ol
SMILESCC(C)C(C)C(O)c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cn1
InChIInChI=1S/C21H28BrN3O/c1-15(2)16(3)21(26)20-9-8-19(14-23-20)25-12-10-24(11-13-25)18-6-4-17(22)5-7-18/h4-9,14-16,21,26H,10-13H2,1-3H3
InChIKeyXKVPXRLEGYUOHV-UHFFFAOYSA-N
XLogP4.50
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]ethanol
CID 137407156
1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2-dimethylpropan-1-ol
CID 137407483
1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]ethanol;1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethanol
CID 157367969
1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]ethanol
CID 137407146
1-[4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 83131846
2-(2,4-dimethylpentan-3-yl)-5-piperidin-1-ylpyridine
CID 165372455
(1S)-1-[5-(4-methylpiperidin-1-yl)-2-pyridinyl]ethanol
CID 83132436
1-[5-(4-butan-2-ylpiperazin-1-yl)-2-pyridinyl]propan-1-ol
CID 115940446
1-(6-propan-2-yl-3-pyridinyl)azepane
CID 156651925
(1S)-1-[5-(4-propylpiperidin-1-yl)-2-pyridinyl]ethanol
CID 83132070
1-[5-(4-propylpiperidin-1-yl)-2-pyridinyl]ethanol
CID 83132157
propan-2-ol;4-(6-propan-2-yl-3-pyridinyl)-1,4-oxazepane
CID 172575814

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,3-dimethylbutan-1-ol?
The IUPAC name of 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,3-dimethylbutan-1-ol (CID 137407439) is 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,3-dimethylbutan-1-ol.
What is the SMILES notation for 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,3-dimethylbutan-1-ol?
The canonical SMILES for 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,3-dimethylbutan-1-ol is CC(C)C(C)C(O)c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cn1.
What is the InChIKey of 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,3-dimethylbutan-1-ol?
The InChIKey is XKVPXRLEGYUOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O/c1-15(2)16(3)21(26)20-9-8-19(14-23-20)25-12-10-24(11-13-25)18-6-4-17(22)5-7-18/h4-9,14-16,21,26H,10-13H2,1-3H3.
What are the key properties of 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,3-dimethylbutan-1-ol?
1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,3-dimethylbutan-1-ol has a molecular weight of 418.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,3-dimethylbutan-1-ol is sourced from PubChem (CID 137407439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).