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

C23H31N3O3 — CID 29256062

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine
SMILESCc1ccc(CN2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)o1
InChIInChI=1S/C23H31N3O3/c1-18-4-6-21(29-18)16-25-8-2-3-20(15-25)26-11-9-24(10-12-26)14-19-5-7-22-23(13-19)28-17-27-22/h4-7,13,20H,2-3,8-12,14-17H2,1H3/t20-/m0/s1
InChIKeyYGXJQIBOWATFGF-FQEVSTJZSA-N
MW397.52 g/mol
LogP3.10
Rot. Bonds5

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

1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine (PubChem CID 29256062) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine
PubChem CID29256062
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine
SMILESCc1ccc(CN2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)o1
InChIInChI=1S/C23H31N3O3/c1-18-4-6-21(29-18)16-25-8-2-3-20(15-25)26-11-9-24(10-12-26)14-19-5-7-22-23(13-19)28-17-27-22/h4-7,13,20H,2-3,8-12,14-17H2,1H3/t20-/m0/s1
InChIKeyYGXJQIBOWATFGF-FQEVSTJZSA-N
XLogP3.10
TPSA41.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine
CID 28852779
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
CID 45228033
1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 92770234
1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine
CID 92560415
2-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925763
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-[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]propane-1,2-dione
CID 95710515

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine (CID 29256062) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine is Cc1ccc(CN2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)o1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine?
The InChIKey is YGXJQIBOWATFGF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-18-4-6-21(29-18)16-25-8-2-3-20(15-25)26-11-9-24(10-12-26)14-19-5-7-22-23(13-19)28-17-27-22/h4-7,13,20H,2-3,8-12,14-17H2,1H3/t20-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine has a molecular weight of 397.52 g/mol, XLogP of 3.10, 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-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine is sourced from PubChem (CID 29256062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).