(E)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide

C22H23N5O2 — CID 122322027

IUPAC(E)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(Nc3cc(N(C)C)cnn3)cc2)cc1
InChIInChI=1S/C22H23N5O2/c1-27(2)19-14-21(26-23-15-19)24-17-7-9-18(10-8-17)25-22(28)13-6-16-4-11-20(29-3)12-5-16/h4-15H,1-3H3,(H,24,26)(H,25,28)/b13-6+
InChIKeyDEWIUEJVMKDXAB-AWNIVKPZSA-N
MW389.46 g/mol
LogP3.95
Rot. Bonds7

About (E)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 122322027) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is (E)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID122322027
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name(E)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(Nc3cc(N(C)C)cnn3)cc2)cc1
InChIInChI=1S/C22H23N5O2/c1-27(2)19-14-21(26-23-15-19)24-17-7-9-18(10-8-17)25-22(28)13-6-16-4-11-20(29-3)12-5-16/h4-15H,1-3H3,(H,24,26)(H,25,28)/b13-6+
InChIKeyDEWIUEJVMKDXAB-AWNIVKPZSA-N
XLogP3.95
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 122287352
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413
1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-fluorophenyl)urea
CID 122321847
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
(E)-3-(4-methoxyphenyl)-N-(2-methoxypyrimidin-5-yl)prop-2-enamide
CID 122301600
(E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide
CID 121032279
N-[4-(dimethylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3316575
(E)-3-(4-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 2547662
(E)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 33256092
(E)-3-(4-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 954315
(E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 790357

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 122322027) is (E)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(Nc3cc(N(C)C)cnn3)cc2)cc1.
What is the InChIKey of (E)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is DEWIUEJVMKDXAB-AWNIVKPZSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-27(2)19-14-21(26-23-15-19)24-17-7-9-18(10-8-17)25-22(28)13-6-16-4-11-20(29-3)12-5-16/h4-15H,1-3H3,(H,24,26)(H,25,28)/b13-6+.
What are the key properties of (E)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 389.46 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 122322027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).