methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate

C20H21FN2O4 — CID 113131230

IUPACmethyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CCC(=O)NCc1ccc(F)cc1)C(C)=O
InChIInChI=1S/C20H21FN2O4/c1-14(24)23(18-6-4-3-5-17(18)20(26)27-2)12-11-19(25)22-13-15-7-9-16(21)10-8-15/h3-10H,11-13H2,1-2H3,(H,22,25)
InChIKeyAJKAOKXDTGMKCL-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.67
Rot. Bonds7

About methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate

methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate (PubChem CID 113131230) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate
PubChem CID113131230
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Namemethyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CCC(=O)NCc1ccc(F)cc1)C(C)=O
InChIInChI=1S/C20H21FN2O4/c1-14(24)23(18-6-4-3-5-17(18)20(26)27-2)12-11-19(25)22-13-15-7-9-16(21)10-8-15/h3-10H,11-13H2,1-2H3,(H,22,25)
InChIKeyAJKAOKXDTGMKCL-UHFFFAOYSA-N
XLogP2.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate
CID 113131225
methyl 2-[acetyl-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]amino]benzoate
CID 113061898
3-(N-acetyl-2-methoxyanilino)-N-benzylpropanamide
CID 113128720
methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate
CID 113131252
3-(N-acetyl-2-fluoroanilino)-N-benzylpropanamide
CID 113126653
methyl 2-[acetyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate
CID 113176078
methyl 2-[acetyl-[2-[(4-fluorobenzoyl)amino]ethyl]amino]benzoate
CID 113061889
3-(N-acetyl-4-chloro-2-methoxy-5-methylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 113134445
methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate
CID 113131308
methyl 2-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113061870
methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113176131
3-(N-acetyl-2,3,4-trifluoroanilino)-N-[(4-chlorophenyl)methyl]propanamide
CID 113135222

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate (CID 113131230) is methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate is COC(=O)c1ccccc1N(CCC(=O)NCc1ccc(F)cc1)C(C)=O.
What is the InChIKey of methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate?
The InChIKey is AJKAOKXDTGMKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-14(24)23(18-6-4-3-5-17(18)20(26)27-2)12-11-19(25)22-13-15-7-9-16(21)10-8-15/h3-10H,11-13H2,1-2H3,(H,22,25).
What are the key properties of methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate?
methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate has a molecular weight of 372.40 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113131230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).