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

C24H39Cl3N2O2 — CID 18593488

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride
SMILESCC1(C)C2CCC1(C)C(OCC(O)CN1CCN(Cc3ccc(Cl)cc3)CC1)C2.Cl.Cl
InChIInChI=1S/C24H37ClN2O2.2ClH/c1-23(2)19-8-9-24(23,3)22(14-19)29-17-21(28)16-27-12-10-26(11-13-27)15-18-4-6-20(25)7-5-18;;/h4-7,19,21-22,28H,8-17H2,1-3H3;2*1H
InChIKeyZMQWNEFFPOLHFF-UHFFFAOYSA-N
MW493.95 g/mol
LogP4.89
Rot. Bonds7

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

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride (PubChem CID 18593488) has the molecular formula C24H39Cl3N2O2 and a molecular weight of 493.95 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]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-chlorophenyl)methyl]piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride
PubChem CID18593488
Molecular FormulaC24H39Cl3N2O2
Molecular Weight493.95 g/mol
Exact Mass492.21
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride
SMILESCC1(C)C2CCC1(C)C(OCC(O)CN1CCN(Cc3ccc(Cl)cc3)CC1)C2.Cl.Cl
InChIInChI=1S/C24H37ClN2O2.2ClH/c1-23(2)19-8-9-24(23,3)22(14-19)29-17-21(28)16-27-12-10-26(11-13-27)15-18-4-6-20(25)7-5-18;;/h4-7,19,21-22,28H,8-17H2,1-3H3;2*1H
InChIKeyZMQWNEFFPOLHFF-UHFFFAOYSA-N
XLogP4.89
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]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-chlorophenyl)methyl]piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride (CID 18593488) is 1-[4-[(4-chlorophenyl)methyl]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-chlorophenyl)methyl]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-chlorophenyl)methyl]piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride is CC1(C)C2CCC1(C)C(OCC(O)CN1CCN(Cc3ccc(Cl)cc3)CC1)C2.Cl.Cl.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride?
The InChIKey is ZMQWNEFFPOLHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClN2O2.2ClH/c1-23(2)19-8-9-24(23,3)22(14-19)29-17-21(28)16-27-12-10-26(11-13-27)15-18-4-6-20(25)7-5-18;;/h4-7,19,21-22,28H,8-17H2,1-3H3;2*1H.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride has a molecular weight of 493.95 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;dihydrochloride is sourced from PubChem (CID 18593488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).