(E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one

C19H21N3O3 — CID 117054743

IUPAC(E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc(OC2CCCN(C(=O)/C=C/c3ccccc3)C2)nn1
InChIInChI=1S/C19H21N3O3/c1-24-17-10-11-18(21-20-17)25-16-8-5-13-22(14-16)19(23)12-9-15-6-3-2-4-7-15/h2-4,6-7,9-12,16H,5,8,13-14H2,1H3/b12-9+
InChIKeyFRWMCFBJDRQPSP-FMIVXFBMSA-N
MW339.40 g/mol
LogP2.57
Rot. Bonds5

About (E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 117054743) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID117054743
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc(OC2CCCN(C(=O)/C=C/c3ccccc3)C2)nn1
InChIInChI=1S/C19H21N3O3/c1-24-17-10-11-18(21-20-17)25-16-8-5-13-22(14-16)19(23)12-9-15-6-3-2-4-7-15/h2-4,6-7,9-12,16H,5,8,13-14H2,1H3/b12-9+
InChIKeyFRWMCFBJDRQPSP-FMIVXFBMSA-N
XLogP2.57
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.57
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)-3-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one
CID 100621078
(E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 117054765
(E)-3-(2-chlorophenyl)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 117054755
(E)-3-phenyl-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 90636129
(E)-1-[3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]but-2-en-1-one
CID 91628176
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
(E)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 122258555
4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid
CID 126779867
(E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 71799354
(E)-3-(3-aminophenyl)-1-(3-methoxypiperidin-1-yl)prop-2-en-1-one
CID 102957650
(E)-3-(3,4-dimethoxyphenyl)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 90638274
(E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 122261311

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one (CID 117054743) is (E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one is COc1ccc(OC2CCCN(C(=O)/C=C/c3ccccc3)C2)nn1.
What is the InChIKey of (E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is FRWMCFBJDRQPSP-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-24-17-10-11-18(21-20-17)25-16-8-5-13-22(14-16)19(23)12-9-15-6-3-2-4-7-15/h2-4,6-7,9-12,16H,5,8,13-14H2,1H3/b12-9+.
What are the key properties of (E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 339.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 117054743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).