3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride

C22H26ClNO3 — CID 2893298

IUPAC3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCCC1Cc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25NO3.ClH/c24-20(18-8-9-21-22(16-18)26-14-13-25-21)10-12-23-11-4-7-19(23)15-17-5-2-1-3-6-17;/h1-3,5-6,8-9,16,19H,4,7,10-15H2;1H
InChIKeyBQKXXYXSLPOJGU-UHFFFAOYSA-N
MW387.91 g/mol
LogP4.16
Rot. Bonds6

About 3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride

3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride (PubChem CID 2893298) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is 3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride
PubChem CID2893298
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCCC1Cc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25NO3.ClH/c24-20(18-8-9-21-22(16-18)26-14-13-25-21)10-12-23-11-4-7-19(23)15-17-5-2-1-3-6-17;/h1-3,5-6,8-9,16,19H,4,7,10-15H2;1H
InChIKeyBQKXXYXSLPOJGU-UHFFFAOYSA-N
XLogP4.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
CID 23850341
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CID 32822886
3-[(2R)-2-benzylpiperidin-1-yl]propanoic acid
CID 97214231
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-morpholin-4-ylpropan-1-one
CID 731793
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 171668811
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CID 6603016
N,N-dibenzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 55334437
5-(2-benzylpiperidin-1-yl)pentanoic acid
CID 18621474
N-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 24688228
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride (CID 2893298) is 3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride is Cl.O=C(CCN1CCCC1Cc1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride?
The InChIKey is BQKXXYXSLPOJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3.ClH/c24-20(18-8-9-21-22(16-18)26-14-13-25-21)10-12-23-11-4-7-19(23)15-17-5-2-1-3-6-17;/h1-3,5-6,8-9,16,19H,4,7,10-15H2;1H.
What are the key properties of 3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride?
3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride has a molecular weight of 387.91 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylpyrrolidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 2893298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).