[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate

C20H25N3O4 — CID 18197053

IUPAC[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)N(C)Cc2ccc(C)cc2C)ccc1=O
InChIInChI=1S/C20H25N3O4/c1-5-10-23-18(24)9-8-17(21-23)20(26)27-13-19(25)22(4)12-16-7-6-14(2)11-15(16)3/h6-9,11H,5,10,12-13H2,1-4H3
InChIKeyYLGGGOCOANQVJX-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.09
Rot. Bonds7

About [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate (PubChem CID 18197053) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
PubChem CID18197053
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)N(C)Cc2ccc(C)cc2C)ccc1=O
InChIInChI=1S/C20H25N3O4/c1-5-10-23-18(24)9-8-17(21-23)20(26)27-13-19(25)22(4)12-16-7-6-14(2)11-15(16)3/h6-9,11H,5,10,12-13H2,1-4H3
InChIKeyYLGGGOCOANQVJX-UHFFFAOYSA-N
XLogP2.09
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
The IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate (CID 18197053) is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate is CCCn1nc(C(=O)OCC(=O)N(C)Cc2ccc(C)cc2C)ccc1=O.
What is the InChIKey of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
The InChIKey is YLGGGOCOANQVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-5-10-23-18(24)9-8-17(21-23)20(26)27-13-19(25)22(4)12-16-7-6-14(2)11-15(16)3/h6-9,11H,5,10,12-13H2,1-4H3.
What are the key properties of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate is sourced from PubChem (CID 18197053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).