ethyl 4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]oxymethyl]benzoate

C18H21N3O3 — CID 56682411

IUPACethyl 4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]oxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COC2CN(c3ccc(C)nn3)C2)cc1
InChIInChI=1S/C18H21N3O3/c1-3-23-18(22)15-7-5-14(6-8-15)12-24-16-10-21(11-16)17-9-4-13(2)19-20-17/h4-9,16H,3,10-12H2,1-2H3
InChIKeyQQXGIFBGHFEEQJ-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.37
Rot. Bonds6

About ethyl 4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]oxymethyl]benzoate

ethyl 4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]oxymethyl]benzoate (PubChem CID 56682411) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]oxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]oxymethyl]benzoate
PubChem CID56682411
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Nameethyl 4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]oxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COC2CN(c3ccc(C)nn3)C2)cc1
InChIInChI=1S/C18H21N3O3/c1-3-23-18(22)15-7-5-14(6-8-15)12-24-16-10-21(11-16)17-9-4-13(2)19-20-17/h4-9,16H,3,10-12H2,1-2H3
InChIKeyQQXGIFBGHFEEQJ-UHFFFAOYSA-N
XLogP2.37
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]oxymethyl]benzoate?
The IUPAC name of ethyl 4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]oxymethyl]benzoate (CID 56682411) is ethyl 4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]oxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]oxymethyl]benzoate?
The canonical SMILES for ethyl 4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]oxymethyl]benzoate is CCOC(=O)c1ccc(COC2CN(c3ccc(C)nn3)C2)cc1.
What is the InChIKey of ethyl 4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]oxymethyl]benzoate?
The InChIKey is QQXGIFBGHFEEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-23-18(22)15-7-5-14(6-8-15)12-24-16-10-21(11-16)17-9-4-13(2)19-20-17/h4-9,16H,3,10-12H2,1-2H3.
What are the key properties of ethyl 4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]oxymethyl]benzoate?
ethyl 4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]oxymethyl]benzoate has a molecular weight of 327.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(6-methylpyridazin-3-yl)azetidin-3-yl]oxymethyl]benzoate is sourced from PubChem (CID 56682411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).