1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one

C21H21NO3 — CID 178137499

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one
SMILESO=C(CCN1C=CC(c2ccccc2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-8,10,14,18H,9,11-13,15H2
InChIKeyJDPNXFRFBLLOPF-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.64
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one (PubChem CID 178137499) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one
PubChem CID178137499
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one
SMILESO=C(CCN1C=CC(c2ccccc2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-8,10,14,18H,9,11-13,15H2
InChIKeyJDPNXFRFBLLOPF-UHFFFAOYSA-N
XLogP3.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one
CID 3843306
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione
CID 51926959
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride
CID 53313539
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 155282412
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-1-one
CID 731793
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydroindol-1-yl)propan-1-one;hydrochloride
CID 6603016
3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride
CID 2893298
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-ium-1-yl]propan-1-one
CID 7034260
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one
CID 3553494
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-2,3-dihydroquinolin-4-one
CID 155282498
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one
CID 178137392

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one (CID 178137499) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one is O=C(CCN1C=CC(c2ccccc2)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one?
The InChIKey is JDPNXFRFBLLOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-8,10,14,18H,9,11-13,15H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one has a molecular weight of 335.40 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one is sourced from PubChem (CID 178137499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).