3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride

C18H26ClN3O3 — CID 120981524

IUPAC3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCCC1c1ccc2c(c1)OCO2)N1CCNCC1
InChIInChI=1S/C18H25N3O3.ClH/c22-18(21-10-6-19-7-11-21)5-9-20-8-1-2-15(20)14-3-4-16-17(12-14)24-13-23-16;/h3-4,12,15,19H,1-2,5-11,13H2;1H
InChIKeyMWMBCFHAORPMEE-UHFFFAOYSA-N
MW367.88 g/mol
LogP1.80
Rot. Bonds4

About 3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride

3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride (PubChem CID 120981524) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
PubChem CID120981524
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCCC1c1ccc2c(c1)OCO2)N1CCNCC1
InChIInChI=1S/C18H25N3O3.ClH/c22-18(21-10-6-19-7-11-21)5-9-20-8-1-2-15(20)14-3-4-16-17(12-14)24-13-23-16;/h3-4,12,15,19H,1-2,5-11,13H2;1H
InChIKeyMWMBCFHAORPMEE-UHFFFAOYSA-N
XLogP1.80
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 95300893
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 25388525
(2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine
CID 100751209
3-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 95894518
3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981915
2-(1,3-benzodioxol-5-yl)-1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidine
CID 120899896
N-(2-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide
CID 46681491
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetyl]imidazolidin-2-one
CID 9403024
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 119403357
3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 120610436
3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982273

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride (CID 120981524) is 3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride is Cl.O=C(CCN1CCCC1c1ccc2c(c1)OCO2)N1CCNCC1.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The InChIKey is MWMBCFHAORPMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.ClH/c22-18(21-10-6-19-7-11-21)5-9-20-8-1-2-15(20)14-3-4-16-17(12-14)24-13-23-16;/h3-4,12,15,19H,1-2,5-11,13H2;1H.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride?
3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride has a molecular weight of 367.88 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 120981524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).