5-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one

C14H22N4O3 — CID 91836971

IUPAC5-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCN(CC3COCCO3)CC2)cc1=O
InChIInChI=1S/C14H22N4O3/c1-16-14(19)8-12(9-15-16)18-4-2-17(3-5-18)10-13-11-20-6-7-21-13/h8-9,13H,2-7,10-11H2,1H3
InChIKeyFXFKYWJKXYTLCS-UHFFFAOYSA-N
MW294.35 g/mol
LogP-0.68
Rot. Bonds3

About 5-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one

5-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one (PubChem CID 91836971) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one
PubChem CID91836971
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name5-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCN(CC3COCCO3)CC2)cc1=O
InChIInChI=1S/C14H22N4O3/c1-16-14(19)8-12(9-15-16)18-4-2-17(3-5-18)10-13-11-20-6-7-21-13/h8-9,13H,2-7,10-11H2,1H3
InChIKeyFXFKYWJKXYTLCS-UHFFFAOYSA-N
XLogP-0.68
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 5-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one (CID 91836971) is 5-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one is Cn1ncc(N2CCN(CC3COCCO3)CC2)cc1=O.
What is the InChIKey of 5-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is FXFKYWJKXYTLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-16-14(19)8-12(9-15-16)18-4-2-17(3-5-18)10-13-11-20-6-7-21-13/h8-9,13H,2-7,10-11H2,1H3.
What are the key properties of 5-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one?
5-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 294.35 g/mol, XLogP of -0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 91836971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).