1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine

C19H28N2O2 — CID 764113

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine
SMILESC[C@H]1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C19H28N2O2/c1-15-3-2-4-17(11-15)21-9-7-20(8-10-21)13-16-5-6-18-19(12-16)23-14-22-18/h5-6,12,15,17H,2-4,7-11,13-14H2,1H3/t15-,17+/m0/s1
InChIKeyGNLDVAXWJJLACF-DOTOQJQBSA-N
MW316.44 g/mol
LogP3.11
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine (PubChem CID 764113) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine
PubChem CID764113
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine
SMILESC[C@H]1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C19H28N2O2/c1-15-3-2-4-17(11-15)21-9-7-20(8-10-21)13-16-5-6-18-19(12-16)23-14-22-18/h5-6,12,15,17H,2-4,7-11,13-14H2,1H3/t15-,17+/m0/s1
InChIKeyGNLDVAXWJJLACF-DOTOQJQBSA-N
XLogP3.11
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 1341022
1-[(3-chlorophenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine
CID 7108986
trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol
CID 15925791
[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone
CID 95718895
1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 95718243
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]propane-1,2-dione
CID 95710515
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 56894262
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]propane-1,2-dione
CID 56886383
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 29023733
1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine
CID 29256062
1-[(3-methoxyphenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine
CID 786304

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine (CID 764113) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine is C[C@H]1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine?
The InChIKey is GNLDVAXWJJLACF-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-15-3-2-4-17(11-15)21-9-7-20(8-10-21)13-16-5-6-18-19(12-16)23-14-22-18/h5-6,12,15,17H,2-4,7-11,13-14H2,1H3/t15-,17+/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine has a molecular weight of 316.44 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R,3S)-3-methylcyclohexyl]piperazine is sourced from PubChem (CID 764113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).