4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one

C20H24N3O4+ — CID 8548986

IUPAC4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one
SMILESCc1cc(C(=O)C[NH+]2CCNC(=O)C2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H23N3O4/c1-13-7-16(17(24)10-22-6-5-21-20(25)11-22)14(2)23(13)9-15-3-4-18-19(8-15)27-12-26-18/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,21,25)/p+1
InChIKeyFFXPBOKLPWTNLZ-UHFFFAOYSA-O
MW370.43 g/mol
LogP0.08
Rot. Bonds5

About 4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one

4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one (PubChem CID 8548986) has the molecular formula C20H24N3O4+ and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one.

Molecular Properties

Compound Name4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one
PubChem CID8548986
Molecular FormulaC20H24N3O4+
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one
SMILESCc1cc(C(=O)C[NH+]2CCNC(=O)C2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H23N3O4/c1-13-7-16(17(24)10-22-6-5-21-20(25)11-22)14(2)23(13)9-15-3-4-18-19(8-15)27-12-26-18/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,21,25)/p+1
InChIKeyFFXPBOKLPWTNLZ-UHFFFAOYSA-O
XLogP0.08
TPSA74.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857557
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-bromophenyl)sulfanylethanone
CID 5160247
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 166197271
4-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one
CID 8547507
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3962047
1-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 17499832
3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2659862
(5R)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 41141338
2-[[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-tert-butylacetamide
CID 8768709
(5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione
CID 41119412
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 2097816

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one?
The IUPAC name of 4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one (CID 8548986) is 4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one.
What is the SMILES notation for 4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one?
The canonical SMILES for 4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one is Cc1cc(C(=O)C[NH+]2CCNC(=O)C2)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one?
The InChIKey is FFXPBOKLPWTNLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O4/c1-13-7-16(17(24)10-22-6-5-21-20(25)11-22)14(2)23(13)9-15-3-4-18-19(8-15)27-12-26-18/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,21,25)/p+1.
What are the key properties of 4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one?
4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one has a molecular weight of 370.43 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-2-one is sourced from PubChem (CID 8548986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).