N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide

C20H18Cl2N4O3 — CID 26899002

IUPACN-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H18Cl2N4O3/c1-3-26-19(28)13-8-5-4-7-12(13)17(24-26)20(29)25(2)11-16(27)23-18-14(21)9-6-10-15(18)22/h4-10H,3,11H2,1-2H3,(H,23,27)
InChIKeyKHQAAYKOZZGPGV-UHFFFAOYSA-N
MW433.30 g/mol
LogP3.43
Rot. Bonds5

About N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 26899002) has the molecular formula C20H18Cl2N4O3 and a molecular weight of 433.30 g/mol. Its IUPAC name is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide
PubChem CID26899002
Molecular FormulaC20H18Cl2N4O3
Molecular Weight433.30 g/mol
Exact Mass432.08
IUPAC NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C20H18Cl2N4O3/c1-3-26-19(28)13-8-5-4-7-12(13)17(24-26)20(29)25(2)11-16(27)23-18-14(21)9-6-10-15(18)22/h4-10H,3,11H2,1-2H3,(H,23,27)
InChIKeyKHQAAYKOZZGPGV-UHFFFAOYSA-N
XLogP3.43
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9437532
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7676808
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9418729
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide
CID 8503577
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
N'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7979948
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide
CID 24817966
N-(2,6-dichlorophenyl)-2-(dimethylamino)acetamide
CID 9255062
N-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide
CID 41439749
4-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 27807513
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46607636

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide (CID 26899002) is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)c2ccccc2c1=O.
What is the InChIKey of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is KHQAAYKOZZGPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O3/c1-3-26-19(28)13-8-5-4-7-12(13)17(24-26)20(29)25(2)11-16(27)23-18-14(21)9-6-10-15(18)22/h4-10H,3,11H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide?
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 433.30 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 26899002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).