(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C20H23N3O4 — CID 122277863

IUPAC(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCn2nc(C3CC3)ccc2=O)cc1OC
InChIInChI=1S/C20H23N3O4/c1-26-17-8-3-14(13-18(17)27-2)4-9-19(24)21-11-12-23-20(25)10-7-16(22-23)15-5-6-15/h3-4,7-10,13,15H,5-6,11-12H2,1-2H3,(H,21,24)/b9-4+
InChIKeyGICFXQZOMVDHLE-RUDMXATFSA-N
MW369.42 g/mol
LogP1.97
Rot. Bonds8

About (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 122277863) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID122277863
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCn2nc(C3CC3)ccc2=O)cc1OC
InChIInChI=1S/C20H23N3O4/c1-26-17-8-3-14(13-18(17)27-2)4-9-19(24)21-11-12-23-20(25)10-7-16(22-23)15-5-6-15/h3-4,7-10,13,15H,5-6,11-12H2,1-2H3,(H,21,24)/b9-4+
InChIKeyGICFXQZOMVDHLE-RUDMXATFSA-N
XLogP1.97
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide
CID 91939092
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]acetamide
CID 122277848
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]acetamide
CID 122277955
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]prop-2-enamide
CID 51124333
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(E)-3-(3,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2318345
(E)-3-(4-methoxyphenyl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]prop-2-enamide
CID 121033283
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]prop-2-enamide
CID 121139281
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
(E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 6310678
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 122277863) is (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCCn2nc(C3CC3)ccc2=O)cc1OC.
What is the InChIKey of (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is GICFXQZOMVDHLE-RUDMXATFSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-26-17-8-3-14(13-18(17)27-2)4-9-19(24)21-11-12-23-20(25)10-7-16(22-23)15-5-6-15/h3-4,7-10,13,15H,5-6,11-12H2,1-2H3,(H,21,24)/b9-4+.
What are the key properties of (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 369.42 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 122277863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).