[2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

C23H23N3O4 — CID 7275137

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C23H23N3O4/c1-15-4-5-16(2)26(15)21-12-6-18(7-13-21)23(29)30-14-22(28)25-20-10-8-19(9-11-20)24-17(3)27/h4-13H,14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyUYBJYOKQIPUAAH-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.85
Rot. Bonds6

About [2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

[2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 7275137) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID7275137
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C23H23N3O4/c1-15-4-5-16(2)26(15)21-12-6-18(7-13-21)23(29)30-14-22(28)25-20-10-8-19(9-11-20)24-17(3)27/h4-13H,14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyUYBJYOKQIPUAAH-UHFFFAOYSA-N
XLogP3.85
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274917
[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate
CID 2505523
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2662988
[2-(2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2378879
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7957923
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 17260334
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
[2-oxo-2-(propan-2-ylamino)ethyl] 4-acetamidobenzoate
CID 7654146
[2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 40552411
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 16520375
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4800585

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 7275137) is [2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is UYBJYOKQIPUAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-15-4-5-16(2)26(15)21-12-6-18(7-13-21)23(29)30-14-22(28)25-20-10-8-19(9-11-20)24-17(3)27/h4-13H,14H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 405.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 7275137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).