1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one

C22H25NO3 — CID 3843306

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one
SMILESCC1CN(CCC(=O)c2ccc3c(c2)OCCO3)CC1c1ccccc1
InChIInChI=1S/C22H25NO3/c1-16-14-23(15-19(16)17-5-3-2-4-6-17)10-9-20(24)18-7-8-21-22(13-18)26-12-11-25-21/h2-8,13,16,19H,9-12,14-15H2,1H3
InChIKeyZQDSJXICMNDKBG-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.77
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one (PubChem CID 3843306) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one
PubChem CID3843306
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one
SMILESCC1CN(CCC(=O)c2ccc3c(c2)OCCO3)CC1c1ccccc1
InChIInChI=1S/C22H25NO3/c1-16-14-23(15-19(16)17-5-3-2-4-6-17)10-9-20(24)18-7-8-21-22(13-18)26-12-11-25-21/h2-8,13,16,19H,9-12,14-15H2,1H3
InChIKeyZQDSJXICMNDKBG-UHFFFAOYSA-N
XLogP3.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[3-(3-methyl-4-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one
CID 178137048
1-benzo[g][1,4]benzodioxin-7-yl-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one
CID 178137350
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-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one
CID 178137499
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-morpholin-4-ylpropan-1-one
CID 731793
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-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one
CID 178137392
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 155282412
3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 155273037
1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 178137455
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydroindol-1-yl)propan-1-one;hydrochloride
CID 6603016

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one (CID 3843306) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one is CC1CN(CCC(=O)c2ccc3c(c2)OCCO3)CC1c1ccccc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one?
The InChIKey is ZQDSJXICMNDKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-16-14-23(15-19(16)17-5-3-2-4-6-17)10-9-20(24)18-7-8-21-22(13-18)26-12-11-25-21/h2-8,13,16,19H,9-12,14-15H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one has a molecular weight of 351.45 g/mol, XLogP of 3.77, 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-methyl-4-phenylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 3843306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).