5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride

C20H28ClN5O3 — CID 22339774

IUPAC5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride
SMILESCN(CCN1CCN(c2cccc3c2OCCO3)CC1)c1cnn(C)c(=O)c1.Cl
InChIInChI=1S/C20H27N5O3.ClH/c1-22(16-14-19(26)23(2)21-15-16)6-7-24-8-10-25(11-9-24)17-4-3-5-18-20(17)28-13-12-27-18;/h3-5,14-15H,6-13H2,1-2H3;1H
InChIKeyKPVPAKXRXIOHER-UHFFFAOYSA-N
MW421.93 g/mol
LogP1.23
Rot. Bonds5

About 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride

5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride (PubChem CID 22339774) has the molecular formula C20H28ClN5O3 and a molecular weight of 421.93 g/mol. Its IUPAC name is 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride.

Molecular Properties

Compound Name5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride
PubChem CID22339774
Molecular FormulaC20H28ClN5O3
Molecular Weight421.93 g/mol
Exact Mass421.19
IUPAC Name5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride
SMILESCN(CCN1CCN(c2cccc3c2OCCO3)CC1)c1cnn(C)c(=O)c1.Cl
InChIInChI=1S/C20H27N5O3.ClH/c1-22(16-14-19(26)23(2)21-15-16)6-7-24-8-10-25(11-9-24)17-4-3-5-18-20(17)28-13-12-27-18;/h3-5,14-15H,6-13H2,1-2H3;1H
InChIKeyKPVPAKXRXIOHER-UHFFFAOYSA-N
XLogP1.23
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride
CID 22339780
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol
CID 125482847
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanol
CID 10683038
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine
CID 139958750
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine
CID 70290042
ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate
CID 69265331
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine
CID 10120892
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid
CID 22725270
(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid
CID 141075686
[3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid
CID 20651358
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(3H-inden-1-yl)ethyl]piperazine
CID 10451312
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 10430183

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride?
The IUPAC name of 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride (CID 22339774) is 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride.
What is the SMILES notation for 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride?
The canonical SMILES for 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride is CN(CCN1CCN(c2cccc3c2OCCO3)CC1)c1cnn(C)c(=O)c1.Cl.
What is the InChIKey of 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride?
The InChIKey is KPVPAKXRXIOHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3.ClH/c1-22(16-14-19(26)23(2)21-15-16)6-7-24-8-10-25(11-9-24)17-4-3-5-18-20(17)28-13-12-27-18;/h3-5,14-15H,6-13H2,1-2H3;1H.
What are the key properties of 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride?
5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride has a molecular weight of 421.93 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride is sourced from PubChem (CID 22339774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).