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

C21H18ClN3O4 — CID 24686250

IUPAC[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C21H18ClN3O4/c1-14-11-16(22)7-8-17(14)23-19(26)13-29-21(28)18-9-10-20(27)25(24-18)12-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,23,26)
InChIKeySHGPHCYCRSDXLS-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.05
Rot. Bonds6

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

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate (PubChem CID 24686250) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
PubChem CID24686250
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C21H18ClN3O4/c1-14-11-16(22)7-8-17(14)23-19(26)13-29-21(28)18-9-10-20(27)25(24-18)12-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,23,26)
InChIKeySHGPHCYCRSDXLS-UHFFFAOYSA-N
XLogP3.05
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29313714
[2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 8891681
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29313682
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 42971479
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 3911504
1-benzyl-N-(2,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 2635662
[2-(4-chloro-2-methylanilino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7246860
[2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2645322
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 41102378
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29244219
1-benzyl-N-(2-chloro-4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 26253498
(2-anilino-2-oxoethyl) 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080248

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate (CID 24686250) is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate is Cc1cc(Cl)ccc1NC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1.
What is the InChIKey of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The InChIKey is SHGPHCYCRSDXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-14-11-16(22)7-8-17(14)23-19(26)13-29-21(28)18-9-10-20(27)25(24-18)12-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,23,26).
What are the key properties of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate has a molecular weight of 411.85 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 24686250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).