[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate

C18H18F2N2O3 — CID 43051035

IUPAC[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1N)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C18H18F2N2O3/c1-10(12-3-5-13(19)6-4-12)22-17(23)11(2)25-18(24)15-8-7-14(20)9-16(15)21/h3-11H,21H2,1-2H3,(H,22,23)
InChIKeyINWWRQHMCSYNNP-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.97
Rot. Bonds5

About [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate (PubChem CID 43051035) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
PubChem CID43051035
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Name[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1N)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C18H18F2N2O3/c1-10(12-3-5-13(19)6-4-12)22-17(23)11(2)25-18(24)15-8-7-14(20)9-16(15)21/h3-11H,21H2,1-2H3,(H,22,23)
InChIKeyINWWRQHMCSYNNP-UHFFFAOYSA-N
XLogP2.97
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate
CID 115577455
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663691
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 16958687
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583173
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 41095814
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30548786
2-amino-4-fluoro-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 81355507
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813631
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 46792999
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 17392567
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 4780915
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 8578892

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate?
The IUPAC name of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate (CID 43051035) is [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate is CC(OC(=O)c1ccc(F)cc1N)C(=O)NC(C)c1ccc(F)cc1.
What is the InChIKey of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate?
The InChIKey is INWWRQHMCSYNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O3/c1-10(12-3-5-13(19)6-4-12)22-17(23)11(2)25-18(24)15-8-7-14(20)9-16(15)21/h3-11H,21H2,1-2H3,(H,22,23).
What are the key properties of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate?
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate has a molecular weight of 348.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate is sourced from PubChem (CID 43051035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).