(E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one

C20H23ClN4O2 — CID 117054755

IUPAC(E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESCN(C)c1ccc(OC2CCCN(C(=O)/C=C/c3ccccc3Cl)C2)nn1
InChIInChI=1S/C20H23ClN4O2/c1-24(2)18-10-11-19(23-22-18)27-16-7-5-13-25(14-16)20(26)12-9-15-6-3-4-8-17(15)21/h3-4,6,8-12,16H,5,7,13-14H2,1-2H3/b12-9+
InChIKeyGFYPSLNPSGXULL-FMIVXFBMSA-N
MW386.88 g/mol
LogP3.28
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 117054755) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID117054755
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name(E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESCN(C)c1ccc(OC2CCCN(C(=O)/C=C/c3ccccc3Cl)C2)nn1
InChIInChI=1S/C20H23ClN4O2/c1-24(2)18-10-11-19(23-22-18)27-16-7-5-13-25(14-16)20(26)12-9-15-6-3-4-8-17(15)21/h3-4,6,8-12,16H,5,7,13-14H2,1-2H3/b12-9+
InChIKeyGFYPSLNPSGXULL-FMIVXFBMSA-N
XLogP3.28
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 117054765
3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one
CID 171136723
(E)-3-(2-chlorophenyl)-1-(3-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one
CID 117054772
(E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one
CID 117054743
(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
(2-bromophenyl)-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]methanone
CID 90639547
N-(4-chlorophenyl)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carboxamide
CID 90639766
N-benzyl-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carboxamide
CID 91627623
[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 91627626
N-tert-butyl-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carboxamide
CID 90639762
1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 100636242

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 117054755) is (E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one is CN(C)c1ccc(OC2CCCN(C(=O)/C=C/c3ccccc3Cl)C2)nn1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is GFYPSLNPSGXULL-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c1-24(2)18-10-11-19(23-22-18)27-16-7-5-13-25(14-16)20(26)12-9-15-6-3-4-8-17(15)21/h3-4,6,8-12,16H,5,7,13-14H2,1-2H3/b12-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 386.88 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 117054755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).