[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

C20H18Cl2N4O4 — CID 2079144

IUPAC[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H18Cl2N4O4/c1-3-8-26-19(28)13-7-5-4-6-12(13)17(25-26)20(29)30-10-15(27)24-18-16(22)11(2)14(21)9-23-18/h4-7,9H,3,8,10H2,1-2H3,(H,23,24,27)
InChIKeyJJTMJEWQDYBMMO-UHFFFAOYSA-N
MW449.29 g/mol
LogP3.61
Rot. Bonds6

About [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 2079144) has the molecular formula C20H18Cl2N4O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID2079144
Molecular FormulaC20H18Cl2N4O4
Molecular Weight449.29 g/mol
Exact Mass448.07
IUPAC Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H18Cl2N4O4/c1-3-8-26-19(28)13-7-5-4-6-12(13)17(25-26)20(29)30-10-15(27)24-18-16(22)11(2)14(21)9-23-18/h4-7,9H,3,8,10H2,1-2H3,(H,23,24,27)
InChIKeyJJTMJEWQDYBMMO-UHFFFAOYSA-N
XLogP3.61
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate with MolForge

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502559
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 41077523
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502552
[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602956
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624170
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2403876
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3361667
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16958471
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602915
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502557

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 2079144) is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)c2ccccc2c1=O.
What is the InChIKey of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is JJTMJEWQDYBMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4/c1-3-8-26-19(28)13-7-5-4-6-12(13)17(25-26)20(29)30-10-15(27)24-18-16(22)11(2)14(21)9-23-18/h4-7,9H,3,8,10H2,1-2H3,(H,23,24,27).
What are the key properties of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 449.29 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 2079144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).