1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone

C21H26N2O4 — CID 18093839

IUPAC1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCc1cc(C(=O)CN2CC(C)OC(C)C2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H26N2O4/c1-13-7-18(19(24)11-22-9-14(2)27-15(3)10-22)16(4)23(13)17-5-6-20-21(8-17)26-12-25-20/h5-8,14-15H,9-12H2,1-4H3
InChIKeyWDHLREZHJACIKZ-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.11
Rot. Bonds4

About 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone

1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone (PubChem CID 18093839) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
PubChem CID18093839
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCc1cc(C(=O)CN2CC(C)OC(C)C2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H26N2O4/c1-13-7-18(19(24)11-22-9-14(2)27-15(3)10-22)16(4)23(13)17-5-6-20-21(8-17)26-12-25-20/h5-8,14-15H,9-12H2,1-4H3
InChIKeyWDHLREZHJACIKZ-UHFFFAOYSA-N
XLogP3.11
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 1047840
1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 1047838
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2407847
1-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9443427
ethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate
CID 166213267
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ium-1-ylethanone
CID 9274871
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 7225042
1-(6-chloro-1,3-benzodioxol-5-yl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 82050829
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 42002200
N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide
CID 55849913
3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622530
methyl 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 26299016

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone (CID 18093839) is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone is Cc1cc(C(=O)CN2CC(C)OC(C)C2)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone?
The InChIKey is WDHLREZHJACIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13-7-18(19(24)11-22-9-14(2)27-15(3)10-22)16(4)23(13)17-5-6-20-21(8-17)26-12-25-20/h5-8,14-15H,9-12H2,1-4H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone?
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone has a molecular weight of 370.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone is sourced from PubChem (CID 18093839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).