1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol

C25H40N2O2 — CID 56724982

About 1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol

1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol (PubChem CID 56724982) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol.

Molecular Properties

• Compound Name: 1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol
• PubChem CID: 56724982
• Molecular Formula: C25H40N2O2
• Molecular Weight: 400.61 g/mol
• Exact Mass: 400.31
• IUPAC Name: 1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol
• SMILES: CC1(C)C2CCC1(C)C(OCCC(O)CN1CCN(Cc3ccccc3)CC1)C2
• InChI: InChI=1S/C25H40N2O2/c1-24(2)21-9-11-25(24,3)23(17-21)29-16-10-22(28)19-27-14-12-26(13-15-27)18-20-7-5-4-6-8-20/h4-8,21-23,28H,9-19H2,1-3H3
• InChIKey: QGLFZRGNXFHVJW-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.61
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol?

The IUPAC name of 1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol (CID 56724982) is 1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol.

What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol?

The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol is CC1(C)C2CCC1(C)C(OCCC(O)CN1CCN(Cc3ccccc3)CC1)C2.

What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol?

The InChIKey is QGLFZRGNXFHVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-24(2)21-9-11-25(24,3)23(17-21)29-16-10-22(28)19-27-14-12-26(13-15-27)18-20-7-5-4-6-8-20/h4-8,21-23,28H,9-19H2,1-3H3.

What are the key properties of 1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol?

1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol has a molecular weight of 400.61 g/mol, XLogP of 3.79, 8 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)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol is sourced from PubChem (CID 56724982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).