1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride

C24H40Cl2N2O3 — CID 16832253

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride
SMILESCOc1ccc(N2CCN(CC(O)COC3CC4CCC3(C)C4(C)C)CC2)cc1.Cl.Cl
InChIInChI=1S/C24H38N2O3.2ClH/c1-23(2)18-9-10-24(23,3)22(15-18)29-17-20(27)16-25-11-13-26(14-12-25)19-5-7-21(28-4)8-6-19;;/h5-8,18,20,22,27H,9-17H2,1-4H3;2*1H
InChIKeyXPZVQZQDKZGBAW-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.25
Rot. Bonds7

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride

1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride (PubChem CID 16832253) has the molecular formula C24H40Cl2N2O3 and a molecular weight of 475.50 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride
PubChem CID16832253
Molecular FormulaC24H40Cl2N2O3
Molecular Weight475.50 g/mol
Exact Mass474.24
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride
SMILESCOc1ccc(N2CCN(CC(O)COC3CC4CCC3(C)C4(C)C)CC2)cc1.Cl.Cl
InChIInChI=1S/C24H38N2O3.2ClH/c1-23(2)18-9-10-24(23,3)22(15-18)29-17-20(27)16-25-11-13-26(14-12-25)19-5-7-21(28-4)8-6-19;;/h5-8,18,20,22,27H,9-17H2,1-4H3;2*1H
InChIKeyXPZVQZQDKZGBAW-UHFFFAOYSA-N
XLogP4.25
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride (CID 16832253) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride is COc1ccc(N2CCN(CC(O)COC3CC4CCC3(C)C4(C)C)CC2)cc1.Cl.Cl.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride?
The InChIKey is XPZVQZQDKZGBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O3.2ClH/c1-23(2)18-9-10-24(23,3)22(15-18)29-17-20(27)16-25-11-13-26(14-12-25)19-5-7-21(28-4)8-6-19;;/h5-8,18,20,22,27H,9-17H2,1-4H3;2*1H.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride has a molecular weight of 475.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride is sourced from PubChem (CID 16832253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).