[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-acetamidobenzoate

C19H19FN2O4 — CID 4877159

IUPAC[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)NC(C)c2ccc(F)cc2)c1
InChIInChI=1S/C19H19FN2O4/c1-12(14-6-8-16(20)9-7-14)21-18(24)11-26-19(25)15-4-3-5-17(10-15)22-13(2)23/h3-10,12H,11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyQVMRWGZUDPBRKK-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.82
Rot. Bonds6

About [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-acetamidobenzoate

[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 4877159) has the molecular formula C19H19FN2O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-acetamidobenzoate
PubChem CID4877159
Molecular FormulaC19H19FN2O4
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Name[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)NC(C)c2ccc(F)cc2)c1
InChIInChI=1S/C19H19FN2O4/c1-12(14-6-8-16(20)9-7-14)21-18(24)11-26-19(25)15-4-3-5-17(10-15)22-13(2)23/h3-10,12H,11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyQVMRWGZUDPBRKK-UHFFFAOYSA-N
XLogP2.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-acetamidobenzoate (CID 4877159) is [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)NC(C)c2ccc(F)cc2)c1.
What is the InChIKey of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is QVMRWGZUDPBRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4/c1-12(14-6-8-16(20)9-7-14)21-18(24)11-26-19(25)15-4-3-5-17(10-15)22-13(2)23/h3-10,12H,11H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-acetamidobenzoate?
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 358.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 4877159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).