2-[[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-tert-butylacetamide

C23H31N3O4 — CID 8768709

IUPAC2-[[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-tert-butylacetamide
SMILESCc1cc(C(=O)CN(C)CC(=O)NC(C)(C)C)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H31N3O4/c1-15-9-18(19(27)12-25(6)13-22(28)24-23(3,4)5)16(2)26(15)11-17-7-8-20-21(10-17)30-14-29-20/h7-10H,11-14H2,1-6H3,(H,24,28)
InChIKeyBDEFADYLBLPUJN-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.91
Rot. Bonds7

About 2-[[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-tert-butylacetamide

2-[[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-tert-butylacetamide (PubChem CID 8768709) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-tert-butylacetamide
PubChem CID8768709
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name2-[[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-tert-butylacetamide
SMILESCc1cc(C(=O)CN(C)CC(=O)NC(C)(C)C)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H31N3O4/c1-15-9-18(19(27)12-25(6)13-22(28)24-23(3,4)5)16(2)26(15)11-17-7-8-20-21(10-17)30-14-29-20/h7-10H,11-14H2,1-6H3,(H,24,28)
InChIKeyBDEFADYLBLPUJN-UHFFFAOYSA-N
XLogP2.91
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
N-tert-butyl-2-[[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide
CID 8767246
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 8683732
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] 2-(4-bromophenyl)acetate
CID 3962047
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259998
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259999
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone
CID 163768047
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2482459
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2099111
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 166197271

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-tert-butylacetamide?
The IUPAC name of 2-[[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-tert-butylacetamide (CID 8768709) is 2-[[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-tert-butylacetamide?
The canonical SMILES for 2-[[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-tert-butylacetamide is Cc1cc(C(=O)CN(C)CC(=O)NC(C)(C)C)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-tert-butylacetamide?
The InChIKey is BDEFADYLBLPUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-15-9-18(19(27)12-25(6)13-22(28)24-23(3,4)5)16(2)26(15)11-17-7-8-20-21(10-17)30-14-29-20/h7-10H,11-14H2,1-6H3,(H,24,28).
What are the key properties of 2-[[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-tert-butylacetamide?
2-[[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-tert-butylacetamide has a molecular weight of 413.52 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-tert-butylacetamide is sourced from PubChem (CID 8768709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).