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

C20H26BrN3O — CID 137407483

IUPAC1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)C(O)c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cn1
InChIInChI=1S/C20H26BrN3O/c1-20(2,3)19(25)18-9-8-17(14-22-18)24-12-10-23(11-13-24)16-6-4-15(21)5-7-16/h4-9,14,19,25H,10-13H2,1-3H3
InChIKeyNJWCYXQTFNXBSX-UHFFFAOYSA-N
MW404.35 g/mol
LogP4.25
Rot. Bonds3

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

1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2-dimethylpropan-1-ol (PubChem CID 137407483) has the molecular formula C20H26BrN3O and a molecular weight of 404.35 g/mol. Its IUPAC name is 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2-dimethylpropan-1-ol
PubChem CID137407483
Molecular FormulaC20H26BrN3O
Molecular Weight404.35 g/mol
Exact Mass403.13
IUPAC Name1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)C(O)c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cn1
InChIInChI=1S/C20H26BrN3O/c1-20(2,3)19(25)18-9-8-17(14-22-18)24-12-10-23(11-13-24)16-6-4-15(21)5-7-16/h4-9,14,19,25H,10-13H2,1-3H3
InChIKeyNJWCYXQTFNXBSX-UHFFFAOYSA-N
XLogP4.25
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.25
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]-2,3-dimethylbutan-1-ol
CID 137407439
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
(1S)-1-[5-(4-propylpiperidin-1-yl)-2-pyridinyl]ethanol
CID 83132070
1-[5-(4-propylpiperidin-1-yl)-2-pyridinyl]ethanol
CID 83132157
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
1-[5-(4-butan-2-ylpiperazin-1-yl)-2-pyridinyl]propan-1-ol
CID 115940446
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
(1S)-1-[5-(4-methylpiperidin-1-yl)-2-pyridinyl]ethanol
CID 83132436
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]-2,2-dimethylpropan-1-ol?
The IUPAC name of 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2-dimethylpropan-1-ol (CID 137407483) is 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2-dimethylpropan-1-ol is CC(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]-2,2-dimethylpropan-1-ol?
The InChIKey is NJWCYXQTFNXBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O/c1-20(2,3)19(25)18-9-8-17(14-22-18)24-12-10-23(11-13-24)16-6-4-15(21)5-7-16/h4-9,14,19,25H,10-13H2,1-3H3.
What are the key properties of 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2-dimethylpropan-1-ol?
1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2-dimethylpropan-1-ol has a molecular weight of 404.35 g/mol, XLogP of 4.25, 3 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]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 137407483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).