N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide

C18H20N4O3 — CID 166414086

IUPACN-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)NCc2c(C)c(C)n[nH]c2=O)cc1
InChIInChI=1S/C18H20N4O3/c1-5-16(23)22(4)14-8-6-13(7-9-14)17(24)19-10-15-11(2)12(3)20-21-18(15)25/h5-9H,1,10H2,2-4H3,(H,19,24)(H,21,25)
InChIKeyIRYJYEKXHMNEOV-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.47
Rot. Bonds5

About N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide

N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide (PubChem CID 166414086) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide
PubChem CID166414086
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC NameN-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)NCc2c(C)c(C)n[nH]c2=O)cc1
InChIInChI=1S/C18H20N4O3/c1-5-16(23)22(4)14-8-6-13(7-9-14)17(24)19-10-15-11(2)12(3)20-21-18(15)25/h5-9H,1,10H2,2-4H3,(H,19,24)(H,21,25)
InChIKeyIRYJYEKXHMNEOV-UHFFFAOYSA-N
XLogP1.47
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166414201
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166414212
N-(2-ethoxy-2-phenylethyl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 167935153
N-(2,3-dimethylquinoxalin-6-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413609
4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide
CID 167804608
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166414099
4-[methyl(prop-2-enoyl)amino]-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]benzamide
CID 167938507
4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide
CID 166413727
4-[methyl(prop-2-enoyl)amino]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 166413633
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413722
4-(dimethylamino)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 110444483
4-[methyl(prop-2-enoyl)amino]-N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 167966657

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide?
The IUPAC name of N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide (CID 166414086) is N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide.
What is the SMILES notation for N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide?
The canonical SMILES for N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide is C=CC(=O)N(C)c1ccc(C(=O)NCc2c(C)c(C)n[nH]c2=O)cc1.
What is the InChIKey of N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide?
The InChIKey is IRYJYEKXHMNEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-5-16(23)22(4)14-8-6-13(7-9-14)17(24)19-10-15-11(2)12(3)20-21-18(15)25/h5-9H,1,10H2,2-4H3,(H,19,24)(H,21,25).
What are the key properties of N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide?
N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide has a molecular weight of 340.38 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide is sourced from PubChem (CID 166414086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).