4-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one

C18H20BrClN4O3 — CID 50917622

IUPAC4-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one
SMILESCn1nccc(NCC(=O)N2CCC(Oc3cc(Br)ccc3Cl)CC2)c1=O
InChIInChI=1S/C18H20BrClN4O3/c1-23-18(26)15(4-7-22-23)21-11-17(25)24-8-5-13(6-9-24)27-16-10-12(19)2-3-14(16)20/h2-4,7,10,13,21H,5-6,8-9,11H2,1H3
InChIKeyTVWRAPPXVROPMD-UHFFFAOYSA-N
MW455.74 g/mol
LogP2.68
Rot. Bonds5

About 4-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one

4-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one (PubChem CID 50917622) has the molecular formula C18H20BrClN4O3 and a molecular weight of 455.74 g/mol. Its IUPAC name is 4-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one
PubChem CID50917622
Molecular FormulaC18H20BrClN4O3
Molecular Weight455.74 g/mol
Exact Mass454.04
IUPAC Name4-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one
SMILESCn1nccc(NCC(=O)N2CCC(Oc3cc(Br)ccc3Cl)CC2)c1=O
InChIInChI=1S/C18H20BrClN4O3/c1-23-18(26)15(4-7-22-23)21-11-17(25)24-8-5-13(6-9-24)27-16-10-12(19)2-3-14(16)20/h2-4,7,10,13,21H,5-6,8-9,11H2,1H3
InChIKeyTVWRAPPXVROPMD-UHFFFAOYSA-N
XLogP2.68
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.74
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one (CID 50917622) is 4-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one is Cn1nccc(NCC(=O)N2CCC(Oc3cc(Br)ccc3Cl)CC2)c1=O.
What is the InChIKey of 4-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one?
The InChIKey is TVWRAPPXVROPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN4O3/c1-23-18(26)15(4-7-22-23)21-11-17(25)24-8-5-13(6-9-24)27-16-10-12(19)2-3-14(16)20/h2-4,7,10,13,21H,5-6,8-9,11H2,1H3.
What are the key properties of 4-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one?
4-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one has a molecular weight of 455.74 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 50917622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).