2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone

C23H29N3O3 — CID 8559210

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
SMILESC=CCn1c(C)cc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C23H29N3O3/c1-4-7-26-17(2)12-20(18(26)3)21(27)15-25-10-8-24(9-11-25)14-19-5-6-22-23(13-19)29-16-28-22/h4-6,12-13H,1,7-11,14-16H2,2-3H3
InChIKeySXHWKVMHOYKUAI-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.02
Rot. Bonds7

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone (PubChem CID 8559210) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
PubChem CID8559210
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
SMILESC=CCn1c(C)cc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C23H29N3O3/c1-4-7-26-17(2)12-20(18(26)3)21(27)15-25-10-8-24(9-11-25)14-19-5-6-22-23(13-19)29-16-28-22/h4-6,12-13H,1,7-11,14-16H2,2-3H3
InChIKeySXHWKVMHOYKUAI-UHFFFAOYSA-N
XLogP3.02
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8659783
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone
CID 8559294
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 30623286
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide chloride
CID 53351912
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
1-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 17499832
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-bromophenyl)sulfanylethanone
CID 5160247
1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 7887030
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8531374

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone (CID 8559210) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone is C=CCn1c(C)cc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The InChIKey is SXHWKVMHOYKUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-4-7-26-17(2)12-20(18(26)3)21(27)15-25-10-8-24(9-11-25)14-19-5-6-22-23(13-19)29-16-28-22/h4-6,12-13H,1,7-11,14-16H2,2-3H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone has a molecular weight of 395.50 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone is sourced from PubChem (CID 8559210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).