[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate

C18H19FN2O3 — CID 18080618

IUPAC[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C18H19FN2O3/c1-20-16-6-4-3-5-15(16)18(23)24-12-17(22)21(2)11-13-7-9-14(19)10-8-13/h3-10,20H,11-12H2,1-2H3
InChIKeyLGRQQISEWMXAJJ-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.68
Rot. Bonds6

About [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate

[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate (PubChem CID 18080618) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
PubChem CID18080618
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C18H19FN2O3/c1-20-16-6-4-3-5-15(16)18(23)24-12-17(22)21(2)11-13-7-9-14(19)10-8-13/h3-10,20H,11-12H2,1-2H3
InChIKeyLGRQQISEWMXAJJ-UHFFFAOYSA-N
XLogP2.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953704
2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505379
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671181
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate
CID 46790237
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289386
N-[(4-fluorophenyl)methyl]-N-methyl-2-(methylamino)benzamide
CID 60670598
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289398
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327365
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 2542711
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-benzoylbenzoate
CID 7203975
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 18157997
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529880

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate?
The IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate (CID 18080618) is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCC(=O)N(C)Cc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate?
The InChIKey is LGRQQISEWMXAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-20-16-6-4-3-5-15(16)18(23)24-12-17(22)21(2)11-13-7-9-14(19)10-8-13/h3-10,20H,11-12H2,1-2H3.
What are the key properties of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate?
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate has a molecular weight of 330.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate is sourced from PubChem (CID 18080618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).