1-[4-(2-methylbutyl)phenyl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

C27H39BN2O2 — CID 151656721

IUPAC1-[4-(2-methylbutyl)phenyl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
SMILESCCC(C)Cc1ccc(N2CCN(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)CC2)cc1
InChIInChI=1S/C27H39BN2O2/c1-7-21(2)20-22-8-12-24(13-9-22)29-16-18-30(19-17-29)25-14-10-23(11-15-25)28-31-26(3,4)27(5,6)32-28/h8-15,21H,7,16-20H2,1-6H3
InChIKeyQVQPYZNSTGGGSB-UHFFFAOYSA-N
MW434.43 g/mol
LogP4.90
Rot. Bonds6

About 1-[4-(2-methylbutyl)phenyl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

1-[4-(2-methylbutyl)phenyl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (PubChem CID 151656721) has the molecular formula C27H39BN2O2 and a molecular weight of 434.43 g/mol. Its IUPAC name is 1-[4-(2-methylbutyl)phenyl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.

Molecular Properties

Compound Name1-[4-(2-methylbutyl)phenyl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
PubChem CID151656721
Molecular FormulaC27H39BN2O2
Molecular Weight434.43 g/mol
Exact Mass434.31
IUPAC Name1-[4-(2-methylbutyl)phenyl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
SMILESCCC(C)Cc1ccc(N2CCN(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)CC2)cc1
InChIInChI=1S/C27H39BN2O2/c1-7-21(2)20-22-8-12-24(13-9-22)29-16-18-30(19-17-29)25-14-10-23(11-15-25)28-31-26(3,4)27(5,6)32-28/h8-15,21H,7,16-20H2,1-6H3
InChIKeyQVQPYZNSTGGGSB-UHFFFAOYSA-N
XLogP4.90
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylbutyl)phenyl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The IUPAC name of 1-[4-(2-methylbutyl)phenyl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (CID 151656721) is 1-[4-(2-methylbutyl)phenyl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.
What is the SMILES notation for 1-[4-(2-methylbutyl)phenyl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The canonical SMILES for 1-[4-(2-methylbutyl)phenyl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is CCC(C)Cc1ccc(N2CCN(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(2-methylbutyl)phenyl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The InChIKey is QVQPYZNSTGGGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BN2O2/c1-7-21(2)20-22-8-12-24(13-9-22)29-16-18-30(19-17-29)25-14-10-23(11-15-25)28-31-26(3,4)27(5,6)32-28/h8-15,21H,7,16-20H2,1-6H3.
What are the key properties of 1-[4-(2-methylbutyl)phenyl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
1-[4-(2-methylbutyl)phenyl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine has a molecular weight of 434.43 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbutyl)phenyl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is sourced from PubChem (CID 151656721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).