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

C23H30N4O2 — CID 45228033

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
SMILESc1ccc(CN2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)nc1
InChIInChI=1S/C23H30N4O2/c1-2-8-24-20(4-1)16-26-9-3-5-21(17-26)27-12-10-25(11-13-27)15-19-6-7-22-23(14-19)29-18-28-22/h1-2,4,6-8,14,21H,3,5,9-13,15-18H2
InChIKeyGYVXTWJGESOZDA-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.59
Rot. Bonds5

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

1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine (PubChem CID 45228033) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
PubChem CID45228033
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
SMILESc1ccc(CN2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)nc1
InChIInChI=1S/C23H30N4O2/c1-2-8-24-20(4-1)16-26-9-3-5-21(17-26)27-12-10-25(11-13-27)15-19-6-7-22-23(14-19)29-18-28-22/h1-2,4,6-8,14,21H,3,5,9-13,15-18H2
InChIKeyGYVXTWJGESOZDA-UHFFFAOYSA-N
XLogP2.59
TPSA41.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole
CID 29022821
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
1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine
CID 92560415
1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine
CID 29256062
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine
CID 92671940
1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 92770234
4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463539
1-cycloheptyl-4-(pyridin-2-ylmethyl)piperazine
CID 787097
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623
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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine (CID 45228033) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine is c1ccc(CN2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)nc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine?
The InChIKey is GYVXTWJGESOZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-2-8-24-20(4-1)16-26-9-3-5-21(17-26)27-12-10-25(11-13-27)15-19-6-7-22-23(14-19)29-18-28-22/h1-2,4,6-8,14,21H,3,5,9-13,15-18H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine has a molecular weight of 394.52 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine is sourced from PubChem (CID 45228033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).