(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride

C15H21ClN2O4 — CID 119580584

IUPAC(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCNC(C)C2)cc2c1OCCO2.Cl
InChIInChI=1S/C15H20N2O4.ClH/c1-10-9-17(4-3-16-10)15(18)11-7-12(19-2)14-13(8-11)20-5-6-21-14;/h7-8,10,16H,3-6,9H2,1-2H3;1H
InChIKeyPRBUYHCBWIXLGZ-UHFFFAOYSA-N
MW328.80 g/mol
LogP1.32
Rot. Bonds2

About (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride

(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119580584) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119580584
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Name(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCNC(C)C2)cc2c1OCCO2.Cl
InChIInChI=1S/C15H20N2O4.ClH/c1-10-9-17(4-3-16-10)15(18)11-7-12(19-2)14-13(8-11)20-5-6-21-14;/h7-8,10,16H,3-6,9H2,1-2H3;1H
InChIKeyPRBUYHCBWIXLGZ-UHFFFAOYSA-N
XLogP1.32
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride with MolForge

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Related Compounds

(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403665
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997526
(3,5-dimethoxy-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 119580704
(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428147
(7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580497
1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119257314
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone
CID 119579450
[3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579815
(3,5-dimethylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578061
(3-fluoro-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65418976
(3,5-difluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576197
(4-methoxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427852

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride (CID 119580584) is (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride is COc1cc(C(=O)N2CCNC(C)C2)cc2c1OCCO2.Cl.
What is the InChIKey of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is PRBUYHCBWIXLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4.ClH/c1-10-9-17(4-3-16-10)15(18)11-7-12(19-2)14-13(8-11)20-5-6-21-14;/h7-8,10,16H,3-6,9H2,1-2H3;1H.
What are the key properties of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119580584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).