ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine

C26H48BN3O2 — CID 177033786

IUPACethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine
SMILESCC.CC.CC1(C)OB(c2ccc(CN3CCC(N4CCNCC4)CC3)cc2)OC1(C)C
InChIInChI=1S/C22H36BN3O2.2C2H6/c1-21(2)22(3,4)28-23(27-21)19-7-5-18(6-8-19)17-25-13-9-20(10-14-25)26-15-11-24-12-16-26;2*1-2/h5-8,20,24H,9-17H2,1-4H3;2*1-2H3
InChIKeyPQPCOOGCAQJPDV-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.91
Rot. Bonds4

About ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine

ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine (PubChem CID 177033786) has the molecular formula C26H48BN3O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine.

Molecular Properties

Compound Nameethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine
PubChem CID177033786
Molecular FormulaC26H48BN3O2
Molecular Weight445.50 g/mol
Exact Mass445.38
IUPAC Nameethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine
SMILESCC.CC.CC1(C)OB(c2ccc(CN3CCC(N4CCNCC4)CC3)cc2)OC1(C)C
InChIInChI=1S/C22H36BN3O2.2C2H6/c1-21(2)22(3,4)28-23(27-21)19-7-5-18(6-8-19)17-25-13-9-20(10-14-25)26-15-11-24-12-16-26;2*1-2/h5-8,20,24H,9-17H2,1-4H3;2*1-2H3
InChIKeyPQPCOOGCAQJPDV-UHFFFAOYSA-N
XLogP3.91
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
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 ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine?
The IUPAC name of ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine (CID 177033786) is ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine.
What is the SMILES notation for ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine?
The canonical SMILES for ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine is CC.CC.CC1(C)OB(c2ccc(CN3CCC(N4CCNCC4)CC3)cc2)OC1(C)C.
What is the InChIKey of ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine?
The InChIKey is PQPCOOGCAQJPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36BN3O2.2C2H6/c1-21(2)22(3,4)28-23(27-21)19-7-5-18(6-8-19)17-25-13-9-20(10-14-25)26-15-11-24-12-16-26;2*1-2/h5-8,20,24H,9-17H2,1-4H3;2*1-2H3.
What are the key properties of ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine?
ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine has a molecular weight of 445.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine is sourced from PubChem (CID 177033786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).