1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone

C22H25FN2O4 — CID 20994857

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone
SMILESO=C(CNCCOc1ccccc1F)N1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25FN2O4/c23-17-4-1-2-6-19(17)27-11-9-24-15-22(26)25-10-3-5-18(25)16-7-8-20-21(14-16)29-13-12-28-20/h1-2,4,6-8,14,18,24H,3,5,9-13,15H2
InChIKeyCLOAMGJHTVGZAF-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.93
Rot. Bonds7

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone (PubChem CID 20994857) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone
PubChem CID20994857
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone
SMILESO=C(CNCCOc1ccccc1F)N1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25FN2O4/c23-17-4-1-2-6-19(17)27-11-9-24-15-22(26)25-10-3-5-18(25)16-7-8-20-21(14-16)29-13-12-28-20/h1-2,4,6-8,14,18,24H,3,5,9-13,15H2
InChIKeyCLOAMGJHTVGZAF-UHFFFAOYSA-N
XLogP2.93
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 51140306
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40918909
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenoxy)ethylamino]ethanone
CID 47011127
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
N-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 35591752
2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 8772574
2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 40987730
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 24513177
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 42919880
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2-methyl-1-phenylpropyl)amino]ethanone
CID 78817734
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 41138074
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone (CID 20994857) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone is O=C(CNCCOc1ccccc1F)N1CCCC1c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone?
The InChIKey is CLOAMGJHTVGZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c23-17-4-1-2-6-19(17)27-11-9-24-15-22(26)25-10-3-5-18(25)16-7-8-20-21(14-16)29-13-12-28-20/h1-2,4,6-8,14,18,24H,3,5,9-13,15H2.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone has a molecular weight of 400.45 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenoxy)ethylamino]ethanone is sourced from PubChem (CID 20994857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).