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

C21H22N4O3 — CID 7676808

IUPACN-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)NCC(=O)Nc2c(C)cccc2C)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O3/c1-4-25-21(28)16-11-6-5-10-15(16)19(24-25)20(27)22-12-17(26)23-18-13(2)8-7-9-14(18)3/h5-11H,4,12H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyAYBMOPUTCMLZOZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.40
Rot. Bonds5

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

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide (PubChem CID 7676808) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
PubChem CID7676808
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)NCC(=O)Nc2c(C)cccc2C)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O3/c1-4-25-21(28)16-11-6-5-10-15(16)19(24-25)20(27)22-12-17(26)23-18-13(2)8-7-9-14(18)3/h5-11H,4,12H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyAYBMOPUTCMLZOZ-UHFFFAOYSA-N
XLogP2.40
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 5036813
1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 7923440
N'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 8838624
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9437532
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide
CID 26899002
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
3-ethyl-N-(2-fluorophenyl)-4-oxophthalazine-1-carboxamide
CID 4543224
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7969430
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190114
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
3-ethyl-N-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2540338
N-[2-(4-chlorophenyl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 26516305

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide (CID 7676808) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)NCC(=O)Nc2c(C)cccc2C)c2ccccc2c1=O.
What is the InChIKey of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
The InChIKey is AYBMOPUTCMLZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-4-25-21(28)16-11-6-5-10-15(16)19(24-25)20(27)22-12-17(26)23-18-13(2)8-7-9-14(18)3/h5-11H,4,12H2,1-3H3,(H,22,27)(H,23,26).
What are the key properties of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 7676808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).