[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

C22H22N4O5 — CID 35309859

IUPAC[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)c1ccc(-n2nccc2C)cc1
InChIInChI=1S/C22H22N4O5/c1-14-10-11-23-26(14)18-7-4-16(5-8-18)22(29)31-13-21(28)25-19-12-17(24-15(2)27)6-9-20(19)30-3/h4-12H,13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyGBFXYDIMUQPBFH-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.94
Rot. Bonds7

About [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 35309859) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID35309859
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)c1ccc(-n2nccc2C)cc1
InChIInChI=1S/C22H22N4O5/c1-14-10-11-23-26(14)18-7-4-16(5-8-18)22(29)31-13-21(28)25-19-12-17(24-15(2)27)6-9-20(19)30-3/h4-12H,13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyGBFXYDIMUQPBFH-UHFFFAOYSA-N
XLogP2.94
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9380656
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-phenoxybenzoate
CID 55397543
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552639
[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9380664
[2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 35308448
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 35210213
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 55398318
N-(3-chloro-4-methoxyphenyl)-4-(5-methylpyrazol-1-yl)benzamide
CID 9269655
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275137
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] propanoate
CID 9015180
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42964521
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552943

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (CID 35309859) is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is COc1ccc(NC(C)=O)cc1NC(=O)COC(=O)c1ccc(-n2nccc2C)cc1.
What is the InChIKey of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is GBFXYDIMUQPBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-14-10-11-23-26(14)18-7-4-16(5-8-18)22(29)31-13-21(28)25-19-12-17(24-15(2)27)6-9-20(19)30-3/h4-12H,13H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 422.44 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 35309859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).