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

C23H37ClN2O2 — CID 3665847

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
SMILESCC1CCC(C(C)C)C(OCC(O)CN2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C23H37ClN2O2/c1-17(2)22-8-7-18(3)13-23(22)28-16-21(27)15-25-9-11-26(12-10-25)20-6-4-5-19(24)14-20/h4-6,14,17-18,21-23,27H,7-13,15-16H2,1-3H3
InChIKeyXPZYNXNJVXSWRE-UHFFFAOYSA-N
MW409.01 g/mol
LogP4.30
Rot. Bonds7

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

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol (PubChem CID 3665847) has the molecular formula C23H37ClN2O2 and a molecular weight of 409.01 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
PubChem CID3665847
Molecular FormulaC23H37ClN2O2
Molecular Weight409.01 g/mol
Exact Mass408.25
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
SMILESCC1CCC(C(C)C)C(OCC(O)CN2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C23H37ClN2O2/c1-17(2)22-8-7-18(3)13-23(22)28-16-21(27)15-25-9-11-26(12-10-25)20-6-4-5-19(24)14-20/h4-6,14,17-18,21-23,27H,7-13,15-16H2,1-3H3
InChIKeyXPZYNXNJVXSWRE-UHFFFAOYSA-N
XLogP4.30
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.01
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol with MolForge

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Related Compounds

(2S)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 124721500
(2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
CID 6554921
(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
CID 51629628
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1R,2R)-2-methylcyclopentyl]oxypropan-2-ol
CID 41435362
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol
CID 42584575
(2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 40592126
(2S)-1-(4-methylpiperidin-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
CID 11869272
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 1325518
1-(4-ethylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol dichloride
CID 21237566
(2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
CID 7386899
2-[2-[4-[(2S)-2-hydroxy-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 124754316
(2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-morpholin-4-ylpropan-2-ol
CID 7058396

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol (CID 3665847) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol is CC1CCC(C(C)C)C(OCC(O)CN2CCN(c3cccc(Cl)c3)CC2)C1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol?
The InChIKey is XPZYNXNJVXSWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClN2O2/c1-17(2)22-8-7-18(3)13-23(22)28-16-21(27)15-25-9-11-26(12-10-25)20-6-4-5-19(24)14-20/h4-6,14,17-18,21-23,27H,7-13,15-16H2,1-3H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol?
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol has a molecular weight of 409.01 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol is sourced from PubChem (CID 3665847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).