[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate

C18H25FN2O4 — CID 55734617

IUPAC[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)OC(C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H25FN2O4/c1-13(18(24)21-12-15-7-9-16(19)10-8-15)25-17(23)6-4-3-5-11-20-14(2)22/h7-10,13H,3-6,11-12H2,1-2H3,(H,20,22)(H,21,24)
InChIKeyDJMYATXKNLKMPA-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.07
Rot. Bonds10

About [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate (PubChem CID 55734617) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate
PubChem CID55734617
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)OC(C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H25FN2O4/c1-13(18(24)21-12-15-7-9-16(19)10-8-15)25-17(23)6-4-3-5-11-20-14(2)22/h7-10,13H,3-6,11-12H2,1-2H3,(H,20,22)(H,21,24)
InChIKeyDJMYATXKNLKMPA-UHFFFAOYSA-N
XLogP2.07
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764294
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063142
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9310187
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959363
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 8880063
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)acetate
CID 46646661
[2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate
CID 5186490
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791453
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55419863
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 55418387
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-ethylphenoxy)acetate
CID 46678709
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41103279

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate?
The IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate (CID 55734617) is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate.
What is the SMILES notation for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate?
The canonical SMILES for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate is CC(=O)NCCCCCC(=O)OC(C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate?
The InChIKey is DJMYATXKNLKMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-13(18(24)21-12-15-7-9-16(19)10-8-15)25-17(23)6-4-3-5-11-20-14(2)22/h7-10,13H,3-6,11-12H2,1-2H3,(H,20,22)(H,21,24).
What are the key properties of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate?
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate has a molecular weight of 352.41 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate is sourced from PubChem (CID 55734617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).