1-(4-benzylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol

C24H38N2O2 — CID 3404652

IUPAC1-(4-benzylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
SMILESCC12CCC(C1)C(C)(C)C2OCC(O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H38N2O2/c1-23(2)20-9-10-24(3,15-20)22(23)28-18-21(27)17-26-13-11-25(12-14-26)16-19-7-5-4-6-8-19/h4-8,20-22,27H,9-18H2,1-3H3
InChIKeyQMLWWGIZZNRUFZ-UHFFFAOYSA-N
MW386.58 g/mol
LogP3.40
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol

1-(4-benzylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol (PubChem CID 3404652) has the molecular formula C24H38N2O2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
PubChem CID3404652
Molecular FormulaC24H38N2O2
Molecular Weight386.58 g/mol
Exact Mass386.29
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
SMILESCC12CCC(C1)C(C)(C)C2OCC(O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H38N2O2/c1-23(2)20-9-10-24(3,15-20)22(23)28-18-21(27)17-26-13-11-25(12-14-26)16-19-7-5-4-6-8-19/h4-8,20-22,27H,9-18H2,1-3H3
InChIKeyQMLWWGIZZNRUFZ-UHFFFAOYSA-N
XLogP3.40
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol (CID 3404652) is 1-(4-benzylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol is CC12CCC(C1)C(C)(C)C2OCC(O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol?
The InChIKey is QMLWWGIZZNRUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O2/c1-23(2)20-9-10-24(3,15-20)22(23)28-18-21(27)17-26-13-11-25(12-14-26)16-19-7-5-4-6-8-19/h4-8,20-22,27H,9-18H2,1-3H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol?
1-(4-benzylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol has a molecular weight of 386.58 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol is sourced from PubChem (CID 3404652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).