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

C30H42N2O2 — CID 3417454

IUPAC1-(4-benzhydrylpiperazin-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(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H42N2O2/c1-29(2)25-14-15-30(3,20-25)28(29)34-22-26(33)21-31-16-18-32(19-17-31)27(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,25-28,33H,14-22H2,1-3H3
InChIKeyBANVJFJXKBHLQE-UHFFFAOYSA-N
MW462.68 g/mol
LogP4.99
Rot. Bonds8

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

1-(4-benzhydrylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol (PubChem CID 3417454) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
PubChem CID3417454
Molecular FormulaC30H42N2O2
Molecular Weight462.68 g/mol
Exact Mass462.32
IUPAC Name1-(4-benzhydrylpiperazin-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(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H42N2O2/c1-29(2)25-14-15-30(3,20-25)28(29)34-22-26(33)21-31-16-18-32(19-17-31)27(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,25-28,33H,14-22H2,1-3H3
InChIKeyBANVJFJXKBHLQE-UHFFFAOYSA-N
XLogP4.99
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.68
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol (CID 3417454) is 1-(4-benzhydrylpiperazin-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-benzhydrylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol?
The canonical SMILES for 1-(4-benzhydrylpiperazin-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(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol?
The InChIKey is BANVJFJXKBHLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-29(2)25-14-15-30(3,20-25)28(29)34-22-26(33)21-31-16-18-32(19-17-31)27(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,25-28,33H,14-22H2,1-3H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol?
1-(4-benzhydrylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol has a molecular weight of 462.68 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol is sourced from PubChem (CID 3417454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).