4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride

C19H28ClN5O4 — CID 22339780

IUPAC4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride
SMILESCN(CCN1CCN(c2cccc3c2OCCO3)CC1)c1cn[nH]c(=O)c1.Cl.O
InChIInChI=1S/C19H25N5O3.ClH.H2O/c1-22(15-13-18(25)21-20-14-15)5-6-23-7-9-24(10-8-23)16-3-2-4-17-19(16)27-12-11-26-17;;/h2-4,13-14H,5-12H2,1H3,(H,21,25);1H;1H2
InChIKeyUKXDSVCOPHEKOP-UHFFFAOYSA-N
MW425.92 g/mol
LogP0.40
Rot. Bonds5

About 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride

4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride (PubChem CID 22339780) has the molecular formula C19H28ClN5O4 and a molecular weight of 425.92 g/mol. Its IUPAC name is 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride.

Molecular Properties

Compound Name4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride
PubChem CID22339780
Molecular FormulaC19H28ClN5O4
Molecular Weight425.92 g/mol
Exact Mass425.18
IUPAC Name4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride
SMILESCN(CCN1CCN(c2cccc3c2OCCO3)CC1)c1cn[nH]c(=O)c1.Cl.O
InChIInChI=1S/C19H25N5O3.ClH.H2O/c1-22(15-13-18(25)21-20-14-15)5-6-23-7-9-24(10-8-23)16-3-2-4-17-19(16)27-12-11-26-17;;/h2-4,13-14H,5-12H2,1H3,(H,21,25);1H;1H2
InChIKeyUKXDSVCOPHEKOP-UHFFFAOYSA-N
XLogP0.40
TPSA105.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride?
The IUPAC name of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride (CID 22339780) is 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride.
What is the SMILES notation for 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride?
The canonical SMILES for 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride is CN(CCN1CCN(c2cccc3c2OCCO3)CC1)c1cn[nH]c(=O)c1.Cl.O.
What is the InChIKey of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride?
The InChIKey is UKXDSVCOPHEKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.ClH.H2O/c1-22(15-13-18(25)21-20-14-15)5-6-23-7-9-24(10-8-23)16-3-2-4-17-19(16)27-12-11-26-17;;/h2-4,13-14H,5-12H2,1H3,(H,21,25);1H;1H2.
What are the key properties of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride?
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride has a molecular weight of 425.92 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride is sourced from PubChem (CID 22339780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).