[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate

C21H22ClN3O7 — CID 17260595

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCC(=O)NNC(=O)c2ccccc2Cl)c(OC)c1
InChIInChI=1S/C21H22ClN3O7/c1-30-13-7-8-16(17(11-13)31-2)23-19(27)12-32-20(28)10-9-18(26)24-25-21(29)14-5-3-4-6-15(14)22/h3-8,11H,9-10,12H2,1-2H3,(H,23,27)(H,24,26)(H,25,29)
InChIKeyGMXZISSOIDHMKF-UHFFFAOYSA-N
MW463.87 g/mol
LogP2.08
Rot. Bonds9

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate (PubChem CID 17260595) has the molecular formula C21H22ClN3O7 and a molecular weight of 463.87 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
PubChem CID17260595
Molecular FormulaC21H22ClN3O7
Molecular Weight463.87 g/mol
Exact Mass463.11
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCC(=O)NNC(=O)c2ccccc2Cl)c(OC)c1
InChIInChI=1S/C21H22ClN3O7/c1-30-13-7-8-16(17(11-13)31-2)23-19(27)12-32-20(28)10-9-18(26)24-25-21(29)14-5-3-4-6-15(14)22/h3-8,11H,9-10,12H2,1-2H3,(H,23,27)(H,24,26)(H,25,29)
InChIKeyGMXZISSOIDHMKF-UHFFFAOYSA-N
XLogP2.08
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827506
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 17259504
2-chloro-N-(2,4-dimethoxyphenyl)benzamide
CID 722324
methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
CID 4511035
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840796
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523284
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
CID 19644735
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529441
N-(2,3-dichlorophenyl)-2-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]acetamide
CID 3910876
N-(4-chloro-2-methoxyphenyl)-2-[2-[[[2-(4-methoxyphenyl)acetyl]amino]carbamoyl]phenoxy]acetamide
CID 27681196
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2605697
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 2600352

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate (CID 17260595) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate is COc1ccc(NC(=O)COC(=O)CCC(=O)NNC(=O)c2ccccc2Cl)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate?
The InChIKey is GMXZISSOIDHMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O7/c1-30-13-7-8-16(17(11-13)31-2)23-19(27)12-32-20(28)10-9-18(26)24-25-21(29)14-5-3-4-6-15(14)22/h3-8,11H,9-10,12H2,1-2H3,(H,23,27)(H,24,26)(H,25,29).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate has a molecular weight of 463.87 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate is sourced from PubChem (CID 17260595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).