ethyl 4-[[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methoxymethyl]benzoate

C21H27N3O3 — CID 56658563

IUPACethyl 4-[[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methoxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COCC2CCN(c3ccc(C)nn3)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-3-27-21(25)19-7-5-17(6-8-19)14-26-15-18-10-12-24(13-11-18)20-9-4-16(2)22-23-20/h4-9,18H,3,10-15H2,1-2H3
InChIKeyYUKJENLWLQCSNO-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.39
Rot. Bonds7

About ethyl 4-[[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methoxymethyl]benzoate

ethyl 4-[[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methoxymethyl]benzoate (PubChem CID 56658563) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 4-[[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methoxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methoxymethyl]benzoate
PubChem CID56658563
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nameethyl 4-[[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methoxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COCC2CCN(c3ccc(C)nn3)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-3-27-21(25)19-7-5-17(6-8-19)14-26-15-18-10-12-24(13-11-18)20-9-4-16(2)22-23-20/h4-9,18H,3,10-15H2,1-2H3
InChIKeyYUKJENLWLQCSNO-UHFFFAOYSA-N
XLogP3.39
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.39
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)piperidin-4-yl]methoxymethyl]benzoate?
The IUPAC name of ethyl 4-[[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methoxymethyl]benzoate (CID 56658563) is ethyl 4-[[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methoxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methoxymethyl]benzoate?
The canonical SMILES for ethyl 4-[[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methoxymethyl]benzoate is CCOC(=O)c1ccc(COCC2CCN(c3ccc(C)nn3)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methoxymethyl]benzoate?
The InChIKey is YUKJENLWLQCSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-27-21(25)19-7-5-17(6-8-19)14-26-15-18-10-12-24(13-11-18)20-9-4-16(2)22-23-20/h4-9,18H,3,10-15H2,1-2H3.
What are the key properties of ethyl 4-[[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methoxymethyl]benzoate?
ethyl 4-[[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methoxymethyl]benzoate has a molecular weight of 369.47 g/mol, XLogP of 3.39, 7 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)piperidin-4-yl]methoxymethyl]benzoate is sourced from PubChem (CID 56658563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).