1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine

C23H33N5O2 — CID 92560415

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine
SMILESCCn1ccnc1CN1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C23H33N5O2/c1-2-27-9-7-24-23(27)17-26-8-3-4-20(16-26)28-12-10-25(11-13-28)15-19-5-6-21-22(14-19)30-18-29-21/h5-7,9,14,20H,2-4,8,10-13,15-18H2,1H3/t20-/m1/s1
InChIKeyHQUBHYKOONBLDT-HXUWFJFHSA-N
MW411.55 g/mol
LogP2.41
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine (PubChem CID 92560415) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine
PubChem CID92560415
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine
SMILESCCn1ccnc1CN1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C23H33N5O2/c1-2-27-9-7-24-23(27)17-26-8-3-4-20(16-26)28-12-10-25(11-13-28)15-19-5-6-21-22(14-19)30-18-29-21/h5-7,9,14,20H,2-4,8,10-13,15-18H2,1H3/t20-/m1/s1
InChIKeyHQUBHYKOONBLDT-HXUWFJFHSA-N
XLogP2.41
TPSA46.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
CID 45228033
5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine
CID 28852779
2-(1,3-benzodioxol-5-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915330
3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole
CID 29022821
1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine
CID 29256062
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine
CID 17468387
1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 92770234
N-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]ethyl]acetamide;dihydrochloride
CID 154892741
1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 95718243
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 56894262
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]propane-1,2-dione
CID 56886383

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine (CID 92560415) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine is CCn1ccnc1CN1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine?
The InChIKey is HQUBHYKOONBLDT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-2-27-9-7-24-23(27)17-26-8-3-4-20(16-26)28-12-10-25(11-13-28)15-19-5-6-21-22(14-19)30-18-29-21/h5-7,9,14,20H,2-4,8,10-13,15-18H2,1H3/t20-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine has a molecular weight of 411.55 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine is sourced from PubChem (CID 92560415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).