2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C18H26BN3O2 — CID 59558608

IUPAC2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C#N)CC1
InChIInChI=1S/C18H26BN3O2/c1-17(2)18(3,4)24-19(23-17)15-6-7-16(14(12-15)13-20)22-10-8-21(5)9-11-22/h6-7,12H,8-11H2,1-5H3
InChIKeyHDRSBFNKRIXBAX-UHFFFAOYSA-N
MW327.24 g/mol
LogP1.61
Rot. Bonds2

About 2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 59558608) has the molecular formula C18H26BN3O2 and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID59558608
Molecular FormulaC18H26BN3O2
Molecular Weight327.24 g/mol
Exact Mass327.21
IUPAC Name2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C#N)CC1
InChIInChI=1S/C18H26BN3O2/c1-17(2)18(3,4)24-19(23-17)15-6-7-16(14(12-15)13-20)22-10-8-21(5)9-11-22/h6-7,12H,8-11H2,1-5H3
InChIKeyHDRSBFNKRIXBAX-UHFFFAOYSA-N
XLogP1.61
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 59558608) is 2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C#N)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is HDRSBFNKRIXBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BN3O2/c1-17(2)18(3,4)24-19(23-17)15-6-7-16(14(12-15)13-20)22-10-8-21(5)9-11-22/h6-7,12H,8-11H2,1-5H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 327.24 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 59558608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).