[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium

C20H27N3O4+2 — CID 8921763

IUPAC[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccco1
InChIInChI=1S/C20H25N3O4/c1-15(17-3-2-10-25-17)21-12-20(24)23-8-6-22(7-9-23)13-16-4-5-18-19(11-16)27-14-26-18/h2-5,10-11,15,21H,6-9,12-14H2,1H3/p+2/t15-/m0/s1
InChIKeyRMLSNBHIJJTPRX-HNNXBMFYSA-P
MW373.45 g/mol
LogP-0.44
Rot. Bonds6

About [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium

[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium (PubChem CID 8921763) has the molecular formula C20H27N3O4+2 and a molecular weight of 373.45 g/mol. Its IUPAC name is [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium.

Molecular Properties

Compound Name[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
PubChem CID8921763
Molecular FormulaC20H27N3O4+2
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccco1
InChIInChI=1S/C20H25N3O4/c1-15(17-3-2-10-25-17)21-12-20(24)23-8-6-22(7-9-23)13-16-4-5-18-19(11-16)27-14-26-18/h2-5,10-11,15,21H,6-9,12-14H2,1H3/p+2/t15-/m0/s1
InChIKeyRMLSNBHIJJTPRX-HNNXBMFYSA-P
XLogP-0.44
TPSA72.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-propan-2-ylphenyl)methanone
CID 4748705
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8921894
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 8779123
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone
CID 2530849
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-tert-butylphenyl)methanone
CID 7297614
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346761
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide
CID 6964019
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone
CID 8754184
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1,2-oxazol-5-yl)methanone
CID 9284556

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium?
The IUPAC name of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium (CID 8921763) is [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium.
What is the SMILES notation for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium?
The canonical SMILES for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium is C[C@H]([NH2+]CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccco1.
What is the InChIKey of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium?
The InChIKey is RMLSNBHIJJTPRX-HNNXBMFYSA-P. The full InChI is InChI=1S/C20H25N3O4/c1-15(17-3-2-10-25-17)21-12-20(24)23-8-6-22(7-9-23)13-16-4-5-18-19(11-16)27-14-26-18/h2-5,10-11,15,21H,6-9,12-14H2,1H3/p+2/t15-/m0/s1.
What are the key properties of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium?
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium has a molecular weight of 373.45 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium is sourced from PubChem (CID 8921763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).