[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate

C14H19FN2O4 — CID 61487142

IUPAC[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
SMILESCOCCCNC(=O)COC(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C14H19FN2O4/c1-9-11(15)6-10(7-12(9)16)14(19)21-8-13(18)17-4-3-5-20-2/h6-7H,3-5,8,16H2,1-2H3,(H,17,18)
InChIKeyLEGNOLYIXVMMSB-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.03
Rot. Bonds7

About [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate

[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate (PubChem CID 61487142) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
PubChem CID61487142
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
SMILESCOCCCNC(=O)COC(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C14H19FN2O4/c1-9-11(15)6-10(7-12(9)16)14(19)21-8-13(18)17-4-3-5-20-2/h6-7H,3-5,8,16H2,1-2H3,(H,17,18)
InChIKeyLEGNOLYIXVMMSB-UHFFFAOYSA-N
XLogP1.03
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309264
[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61487126
[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
CID 61486880
[2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate
CID 60625420
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61316994
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61489712
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61486257
propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274
4-amino-3,5-difluoro-N-(3-methoxypropyl)benzamide
CID 63187415
3-amino-5-fluoro-4-methyl-N-octylbenzamide
CID 115565945
3-amino-5-fluoro-N-hexyl-4-methylbenzamide
CID 61111175
[2-(2-methoxyethylamino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 61485706

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate?
The IUPAC name of [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate (CID 61487142) is [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate?
The canonical SMILES for [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate is COCCCNC(=O)COC(=O)c1cc(N)c(C)c(F)c1.
What is the InChIKey of [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate?
The InChIKey is LEGNOLYIXVMMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-9-11(15)6-10(7-12(9)16)14(19)21-8-13(18)17-4-3-5-20-2/h6-7H,3-5,8,16H2,1-2H3,(H,17,18).
What are the key properties of [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate?
[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate has a molecular weight of 298.31 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 61487142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).