(2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol

C25H41NO2 — CID 7386899

IUPAC(2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@H]1OC[C@H](O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H41NO2/c1-19(2)24-10-9-20(3)15-25(24)28-18-23(27)17-26-13-11-22(12-14-26)16-21-7-5-4-6-8-21/h4-8,19-20,22-25,27H,9-18H2,1-3H3/t20-,23+,24-,25+/m0/s1
InChIKeyDDACRHHJILWIBA-WQDFSMHNSA-N
MW387.61 g/mol
LogP4.78
Rot. Bonds8

About (2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol

(2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol (PubChem CID 7386899) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
PubChem CID7386899
Molecular FormulaC25H41NO2
Molecular Weight387.61 g/mol
Exact Mass387.31
IUPAC Name(2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@H]1OC[C@H](O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H41NO2/c1-19(2)24-10-9-20(3)15-25(24)28-18-23(27)17-26-13-11-22(12-14-26)16-21-7-5-4-6-8-21/h4-8,19-20,22-25,27H,9-18H2,1-3H3/t20-,23+,24-,25+/m0/s1
InChIKeyDDACRHHJILWIBA-WQDFSMHNSA-N
XLogP4.78
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.61
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-methylpiperidin-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
CID 11869272
(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-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 40592126
(2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-morpholin-4-ylpropan-2-ol
CID 7058396
1-(4-ethylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol dichloride
CID 21237566
(2R)-1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-morpholin-4-ylpropan-2-ol
CID 7058398
2-[[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 16800879
1-(3,5-dimethylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
CID 3415162
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
CID 3665847
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
CID 124853506
(2R)-1-(4-benzylpiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 40786891

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol?
The IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol (CID 7386899) is (2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol.
What is the SMILES notation for (2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol?
The canonical SMILES for (2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol is CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC[C@H](O)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol?
The InChIKey is DDACRHHJILWIBA-WQDFSMHNSA-N. The full InChI is InChI=1S/C25H41NO2/c1-19(2)24-10-9-20(3)15-25(24)28-18-23(27)17-26-13-11-22(12-14-26)16-21-7-5-4-6-8-21/h4-8,19-20,22-25,27H,9-18H2,1-3H3/t20-,23+,24-,25+/m0/s1.
What are the key properties of (2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol?
(2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol has a molecular weight of 387.61 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 7386899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).