1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine

C18H30BN3O2 — CID 91798600

IUPAC1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCC(C)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C18H30BN3O2/c1-14(2)21-9-11-22(12-10-21)16-8-7-15(13-20-16)19-23-17(3,4)18(5,6)24-19/h7-8,13-14H,9-12H2,1-6H3
InChIKeyTYHGWMPAZRYODJ-UHFFFAOYSA-N
MW331.27 g/mol
LogP1.91
Rot. Bonds3

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

1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (PubChem CID 91798600) has the molecular formula C18H30BN3O2 and a molecular weight of 331.27 g/mol. Its IUPAC name is 1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
PubChem CID91798600
Molecular FormulaC18H30BN3O2
Molecular Weight331.27 g/mol
Exact Mass331.24
IUPAC Name1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCC(C)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C18H30BN3O2/c1-14(2)21-9-11-22(12-10-21)16-8-7-15(13-20-16)19-23-17(3,4)18(5,6)24-19/h7-8,13-14H,9-12H2,1-6H3
InChIKeyTYHGWMPAZRYODJ-UHFFFAOYSA-N
XLogP1.91
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 51.91
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 1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The IUPAC name of 1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (CID 91798600) is 1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is CC(C)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.
What is the InChIKey of 1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The InChIKey is TYHGWMPAZRYODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BN3O2/c1-14(2)21-9-11-22(12-10-21)16-8-7-15(13-20-16)19-23-17(3,4)18(5,6)24-19/h7-8,13-14H,9-12H2,1-6H3.
What are the key properties of 1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine has a molecular weight of 331.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is sourced from PubChem (CID 91798600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).