1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;dihydrochloride

C24H41Cl3N2O2 — CID 16807261

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;dihydrochloride
SMILESCC1CCC(C(C)C)C(OCC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)C1.Cl.Cl
InChIInChI=1S/C24H39ClN2O2.2ClH/c1-18(2)23-9-4-19(3)14-24(23)29-17-22(28)16-27-12-10-26(11-13-27)15-20-5-7-21(25)8-6-20;;/h5-8,18-19,22-24,28H,4,9-17H2,1-3H3;2*1H
InChIKeyMBLAVMYPRTWKCW-UHFFFAOYSA-N
MW495.96 g/mol
LogP5.14
Rot. Bonds8

About 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;dihydrochloride

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;dihydrochloride (PubChem CID 16807261) has the molecular formula C24H41Cl3N2O2 and a molecular weight of 495.96 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;dihydrochloride
PubChem CID16807261
Molecular FormulaC24H41Cl3N2O2
Molecular Weight495.96 g/mol
Exact Mass494.22
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;dihydrochloride
SMILESCC1CCC(C(C)C)C(OCC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)C1.Cl.Cl
InChIInChI=1S/C24H39ClN2O2.2ClH/c1-18(2)23-9-4-19(3)14-24(23)29-17-22(28)16-27-12-10-26(11-13-27)15-20-5-7-21(25)8-6-20;;/h5-8,18-19,22-24,28H,4,9-17H2,1-3H3;2*1H
InChIKeyMBLAVMYPRTWKCW-UHFFFAOYSA-N
XLogP5.14
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.96
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Hydroxyzine Hydrochloride
CID 91513
Hydroxyzine monohydrochloride
CID 71612
2-[2-[4-[Bis(4-chlorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol
CID 118109245
1-(4-Benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride
CID 12006242
1-Allyloxy-3-{4-[(4-chloro-phenyl)-phenyl-methyl]-piperazin-1-yl}-propan-2-ol
CID 44303706
Atarax
CID 24883432
CID 11958898
CID 11958898
1-(4-Benzyl-1-piperazinyl)-3-[(3,3,5-trimethylcyclohexyl)oxy]-2-propanol dihydrochloride
CID 11958907
1-(4-(4-chlorobenzyl)piperazin-1-yl)-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol dihydrochloride
CID 18593488
1-(4-Benzyl-1-piperazinyl)-3-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-propanol dihydrochloride
CID 2867090
1-(4-Benzylpiperazin-1-yl)-3-((2-isopropyl-5-methylcyclohexyl)oxy)propan-2-ol dihydrochloride
CID 2867089
1-((3s,5s,7s)-Adamantan-1-yloxy)-3-(4-(4-chlorobe
CID 18592892

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;dihydrochloride?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;dihydrochloride (CID 16807261) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;dihydrochloride?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;dihydrochloride is CC1CCC(C(C)C)C(OCC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)C1.Cl.Cl.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;dihydrochloride?
The InChIKey is MBLAVMYPRTWKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClN2O2.2ClH/c1-18(2)23-9-4-19(3)14-24(23)29-17-22(28)16-27-12-10-26(11-13-27)15-20-5-7-21(25)8-6-20;;/h5-8,18-19,22-24,28H,4,9-17H2,1-3H3;2*1H.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;dihydrochloride?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;dihydrochloride has a molecular weight of 495.96 g/mol, XLogP of 5.14, 8 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-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol;dihydrochloride is sourced from PubChem (CID 16807261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).