2-(4-chlorophenoxy)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one

C20H26ClN5O2 — CID 122350617

IUPAC2-(4-chlorophenoxy)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCCNc1ccc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)nn1
InChIInChI=1S/C20H26ClN5O2/c1-4-22-17-9-10-18(24-23-17)25-11-13-26(14-12-25)19(27)20(2,3)28-16-7-5-15(21)6-8-16/h5-10H,4,11-14H2,1-3H3,(H,22,23)
InChIKeyYOFSYHHQYHQSKQ-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.07
Rot. Bonds6

About 2-(4-chlorophenoxy)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one

2-(4-chlorophenoxy)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 122350617) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID122350617
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC Name2-(4-chlorophenoxy)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCCNc1ccc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)nn1
InChIInChI=1S/C20H26ClN5O2/c1-4-22-17-9-10-18(24-23-17)25-11-13-26(14-12-25)19(27)20(2,3)28-16-7-5-15(21)6-8-16/h5-10H,4,11-14H2,1-3H3,(H,22,23)
InChIKeyYOFSYHHQYHQSKQ-UHFFFAOYSA-N
XLogP3.07
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chlorophenyl)-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122350587
2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108755262
[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 122350608
N-ethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazin-3-amine
CID 122350710
(2,6-difluorophenyl)-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122350588
3-(3-chloro-4-fluorophenyl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 122350889
N-(4-tert-butylphenyl)-4-[6-(ethylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122350969
3-cyclopentyl-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 122350751
2-(2-chloro-6-fluorophenyl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122350887
2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 121090175
2-(4-chlorophenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 7551162
4-[6-(ethylamino)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 122350650

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one (CID 122350617) is 2-(4-chlorophenoxy)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one is CCNc1ccc(N2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)nn1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is YOFSYHHQYHQSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-4-22-17-9-10-18(24-23-17)25-11-13-26(14-12-25)19(27)20(2,3)28-16-7-5-15(21)6-8-16/h5-10H,4,11-14H2,1-3H3,(H,22,23).
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one?
2-(4-chlorophenoxy)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 403.91 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 122350617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).