[2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate

C18H18N2O5 — CID 8524816

IUPAC[2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)c2ccc(CO)cc2)c1
InChIInChI=1S/C18H18N2O5/c1-12(22)19-15-3-2-4-16(9-15)20-17(23)11-25-18(24)14-7-5-13(10-21)6-8-14/h2-9,21H,10-11H2,1H3,(H,19,22)(H,20,23)
InChIKeyIOOQBWGAMFUTHY-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.93
Rot. Bonds6

About [2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 8524816) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID8524816
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)c2ccc(CO)cc2)c1
InChIInChI=1S/C18H18N2O5/c1-12(22)19-15-3-2-4-16(9-15)20-17(23)11-25-18(24)14-7-5-13(10-21)6-8-14/h2-9,21H,10-11H2,1H3,(H,19,22)(H,20,23)
InChIKeyIOOQBWGAMFUTHY-UHFFFAOYSA-N
XLogP1.93
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538231
[2-(3-ethylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7501317
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538421
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(3-acetamidoanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8611978
[2-(4-carbamoylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582351
[2-(3-acetamidoanilino)-2-oxoethyl] 4-cyclohexylbenzoate
CID 8538394
[2-(3-acetamidoanilino)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676574
[2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7541303
[2-(3-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588243

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 8524816) is [2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is CC(=O)Nc1cccc(NC(=O)COC(=O)c2ccc(CO)cc2)c1.
What is the InChIKey of [2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is IOOQBWGAMFUTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-12(22)19-15-3-2-4-16(9-15)20-17(23)11-25-18(24)14-7-5-13(10-21)6-8-14/h2-9,21H,10-11H2,1H3,(H,19,22)(H,20,23).
What are the key properties of [2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 342.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 8524816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).