[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate

C21H19N3O4 — CID 29313682

IUPAC[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C21H19N3O4/c1-15-7-9-17(10-8-15)22-19(25)14-28-21(27)18-11-12-20(26)24(23-18)13-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,22,25)
InChIKeyXOCNTEMTZFFXCA-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.40
Rot. Bonds6

About [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate (PubChem CID 29313682) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
PubChem CID29313682
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C21H19N3O4/c1-15-7-9-17(10-8-15)22-19(25)14-28-21(27)18-11-12-20(26)24(23-18)13-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,22,25)
InChIKeyXOCNTEMTZFFXCA-UHFFFAOYSA-N
XLogP2.40
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 8891681
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 42971479
(2-anilino-2-oxoethyl) 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080248
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 24686250
[2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2645322
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 16610854
1-(3-anilino-3-oxopropyl)-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066008
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 3911504
propyl 4-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]benzoate
CID 24677548
[2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 27426793
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29244219
[2-(4-acetamidoanilino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 30682315

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate (CID 29313682) is [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The InChIKey is XOCNTEMTZFFXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-15-7-9-17(10-8-15)22-19(25)14-28-21(27)18-11-12-20(26)24(23-18)13-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,22,25).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 29313682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).