trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol

C18H26N2O3 — CID 15925791

IUPACtrans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H26N2O3/c21-16-4-2-1-3-15(16)20-9-7-19(8-10-20)12-14-5-6-17-18(11-14)23-13-22-17/h5-6,11,15-16,21H,1-4,7-10,12-13H2/t15-,16-/m1/s1
InChIKeyPTDHBHVYNLQEDV-HZPDHXFCSA-N
MW318.42 g/mol
LogP1.84
Rot. Bonds3

About trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol

trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol (PubChem CID 15925791) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol
PubChem CID15925791
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametrans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H26N2O3/c21-16-4-2-1-3-15(16)20-9-7-19(8-10-20)12-14-5-6-17-18(11-14)23-13-22-17/h5-6,11,15-16,21H,1-4,7-10,12-13H2/t15-,16-/m1/s1
InChIKeyPTDHBHVYNLQEDV-HZPDHXFCSA-N
XLogP1.84
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915330
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 764113
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one
CID 30736250
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 17413435
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 30639729
N-[(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexyl]-4-chlorobenzenesulfonamide
CID 92669889
1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylsulfanyl]piperazine
CID 21019666
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexylpiperidine-1-carboxamide
CID 29149493
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]propane-1,2-dione
CID 95710515

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol (CID 15925791) is trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol?
The InChIKey is PTDHBHVYNLQEDV-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H26N2O3/c21-16-4-2-1-3-15(16)20-9-7-19(8-10-20)12-14-5-6-17-18(11-14)23-13-22-17/h5-6,11,15-16,21H,1-4,7-10,12-13H2/t15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol?
trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol has a molecular weight of 318.42 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 15925791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).