(E)-3-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylbut-2-enamide

C22H28N4O2 — CID 166754116

IUPAC(E)-3-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylbut-2-enamide
SMILESCNC(=O)/C=C(\C)c1ccc(-c2ccc(N(C)C3CCCCC3)nn2)c(O)c1
InChIInChI=1S/C22H28N4O2/c1-15(13-22(28)23-2)16-9-10-18(20(27)14-16)19-11-12-21(25-24-19)26(3)17-7-5-4-6-8-17/h9-14,17,27H,4-8H2,1-3H3,(H,23,28)/b15-13+
InChIKeyXCBSOOMNKBCPBH-FYWRMAATSA-N
MW380.49 g/mol
LogP3.77
Rot. Bonds5

About (E)-3-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylbut-2-enamide

(E)-3-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylbut-2-enamide (PubChem CID 166754116) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (E)-3-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylbut-2-enamide
PubChem CID166754116
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(E)-3-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylbut-2-enamide
SMILESCNC(=O)/C=C(\C)c1ccc(-c2ccc(N(C)C3CCCCC3)nn2)c(O)c1
InChIInChI=1S/C22H28N4O2/c1-15(13-22(28)23-2)16-9-10-18(20(27)14-16)19-11-12-21(25-24-19)26(3)17-7-5-4-6-8-17/h9-14,17,27H,4-8H2,1-3H3,(H,23,28)/b15-13+
InChIKeyXCBSOOMNKBCPBH-FYWRMAATSA-N
XLogP3.77
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154987934
4-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-1,6-dimethylpyridin-2-one
CID 154988068
5-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methylpyridazin-3-one
CID 154988061
(E)-3-[4-[6-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)pyridazin-3-yl]-3-hydroxyphenyl]-N,N-dimethylbut-2-enamide
CID 155797554
(E)-3-[4-[6-[[(5R)-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylprop-2-enamide
CID 162466833
2-[6-[9-azabicyclo[3.3.1]nonan-3-yl(methyl)amino]pyridazin-3-yl]-5-[(E)-2-(N,S-dimethylsulfonimidoyl)ethenyl]phenol
CID 162466845
6-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methyl-1-benzofuran-2-carboxamide
CID 160636221
5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
CID 137197289
2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide
CID 166586475
methyl 6-[cyclobutyl(methyl)amino]pyridazine-3-carboxylate
CID 75377047
2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol
CID 154983358
6-(chloromethyl)-N-cycloheptyl-N-methylpyridazin-3-amine
CID 61256844

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylbut-2-enamide?
The IUPAC name of (E)-3-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylbut-2-enamide (CID 166754116) is (E)-3-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-3-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylbut-2-enamide?
The canonical SMILES for (E)-3-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylbut-2-enamide is CNC(=O)/C=C(\C)c1ccc(-c2ccc(N(C)C3CCCCC3)nn2)c(O)c1.
What is the InChIKey of (E)-3-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylbut-2-enamide?
The InChIKey is XCBSOOMNKBCPBH-FYWRMAATSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-15(13-22(28)23-2)16-9-10-18(20(27)14-16)19-11-12-21(25-24-19)26(3)17-7-5-4-6-8-17/h9-14,17,27H,4-8H2,1-3H3,(H,23,28)/b15-13+.
What are the key properties of (E)-3-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylbut-2-enamide?
(E)-3-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylbut-2-enamide has a molecular weight of 380.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylbut-2-enamide is sourced from PubChem (CID 166754116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).