5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C32H44BBrN6O4 — CID 158780483

IUPAC5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(N3CCN(CCO)CC3)c(C#N)c2)OC1(C)C.N#Cc1cc(Br)ccc1N1CCN(CCO)CC1
InChIInChI=1S/C19H28BN3O3.C13H16BrN3O/c1-18(2)19(3,4)26-20(25-18)16-5-6-17(15(13-16)14-21)23-9-7-22(8-10-23)11-12-24;14-12-1-2-13(11(9-12)10-15)17-5-3-16(4-6-17)7-8-18/h5-6,13,24H,7-12H2,1-4H3;1-2,9,18H,3-8H2
InChIKeyIQZZMWSYXXBKKY-UHFFFAOYSA-N
MW667.46 g/mol
LogP2.41
Rot. Bonds7

About 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 158780483) has the molecular formula C32H44BBrN6O4 and a molecular weight of 667.46 g/mol. Its IUPAC name is 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID158780483
Molecular FormulaC32H44BBrN6O4
Molecular Weight667.46 g/mol
Exact Mass666.27
IUPAC Name5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(N3CCN(CCO)CC3)c(C#N)c2)OC1(C)C.N#Cc1cc(Br)ccc1N1CCN(CCO)CC1
InChIInChI=1S/C19H28BN3O3.C13H16BrN3O/c1-18(2)19(3,4)26-20(25-18)16-5-6-17(15(13-16)14-21)23-9-7-22(8-10-23)11-12-24;14-12-1-2-13(11(9-12)10-15)17-5-3-16(4-6-17)7-8-18/h5-6,13,24H,7-12H2,1-4H3;1-2,9,18H,3-8H2
InChIKeyIQZZMWSYXXBKKY-UHFFFAOYSA-N
XLogP2.41
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 158780483) is 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2ccc(N3CCN(CCO)CC3)c(C#N)c2)OC1(C)C.N#Cc1cc(Br)ccc1N1CCN(CCO)CC1.
What is the InChIKey of 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is IQZZMWSYXXBKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BN3O3.C13H16BrN3O/c1-18(2)19(3,4)26-20(25-18)16-5-6-17(15(13-16)14-21)23-9-7-22(8-10-23)11-12-24;14-12-1-2-13(11(9-12)10-15)17-5-3-16(4-6-17)7-8-18/h5-6,13,24H,7-12H2,1-4H3;1-2,9,18H,3-8H2.
What are the key properties of 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 667.46 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile;2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 158780483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).