[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate

C18H17FN2O4 — CID 2561082

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C18H17FN2O4/c1-12(22)21-16-4-2-3-14(9-16)18(24)25-11-17(23)20-10-13-5-7-15(19)8-6-13/h2-9H,10-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyDNWSIJGWNXTJCR-UHFFFAOYSA-N
MW344.34 g/mol
LogP2.26
Rot. Bonds6

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 2561082) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
PubChem CID2561082
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C18H17FN2O4/c1-12(22)21-16-4-2-3-14(9-16)18(24)25-11-17(23)20-10-13-5-7-15(19)8-6-13/h2-9H,10-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyDNWSIJGWNXTJCR-UHFFFAOYSA-N
XLogP2.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate (CID 2561082) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is DNWSIJGWNXTJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4/c1-12(22)21-16-4-2-3-14(9-16)18(24)25-11-17(23)20-10-13-5-7-15(19)8-6-13/h2-9H,10-11H2,1H3,(H,20,23)(H,21,22).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 344.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 2561082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).