2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C17H24ClN3O3 — CID 120997730

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cccc2c1OCCO2)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C17H23N3O3.ClH/c21-17(14-2-1-3-15-16(14)23-11-10-22-15)20-7-4-13(12-20)19-8-5-18-6-9-19;/h1-3,13,18H,4-12H2;1H
InChIKeyBVRXOBVPYRYSBR-UHFFFAOYSA-N
MW353.85 g/mol
LogP1.00
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120997730) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120997730
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cccc2c1OCCO2)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C17H23N3O3.ClH/c21-17(14-2-1-3-15-16(14)23-11-10-22-15)20-7-4-13(12-20)19-8-5-18-6-9-19;/h1-3,13,18H,4-12H2;1H
InChIKeyBVRXOBVPYRYSBR-UHFFFAOYSA-N
XLogP1.00
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 120996295
(2-bromophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995656
2,3-dihydro-1,4-benzodioxin-5-yl-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746515
(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
2,3-dihydro-1,4-benzodioxin-5-yl-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 71639484
2,3-dihydro-1,4-benzodioxin-5-yl-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999606
2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone
CID 91819170
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997526
(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996871
N-methyl-N-[2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 120995494
3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
CID 120997883
[3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 119593436

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120997730) is 2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is Cl.O=C(c1cccc2c1OCCO2)N1CCC(N2CCNCC2)C1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is BVRXOBVPYRYSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3.ClH/c21-17(14-2-1-3-15-16(14)23-11-10-22-15)20-7-4-13(12-20)19-8-5-18-6-9-19;/h1-3,13,18H,4-12H2;1H.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 353.85 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120997730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).