ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate

C16H23FN2O4 — CID 59198226

IUPACethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate
SMILESCCOC(=O)c1cc(OCCCN2CCOCC2)c(F)cc1N
InChIInChI=1S/C16H23FN2O4/c1-2-22-16(20)12-10-15(13(17)11-14(12)18)23-7-3-4-19-5-8-21-9-6-19/h10-11H,2-9,18H2,1H3
InChIKeyPKKPGNXVZMWLLT-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.69
Rot. Bonds7

About ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate

ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate (PubChem CID 59198226) has the molecular formula C16H23FN2O4 and a molecular weight of 326.37 g/mol. Its IUPAC name is ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate
PubChem CID59198226
Molecular FormulaC16H23FN2O4
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Nameethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate
SMILESCCOC(=O)c1cc(OCCCN2CCOCC2)c(F)cc1N
InChIInChI=1S/C16H23FN2O4/c1-2-22-16(20)12-10-15(13(17)11-14(12)18)23-7-3-4-19-5-8-21-9-6-19/h10-11H,2-9,18H2,1H3
InChIKeyPKKPGNXVZMWLLT-UHFFFAOYSA-N
XLogP1.69
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 2-amino-4-(2-methoxyethoxy)-5-(2-morpholin-4-ylethoxy)benzoate
CID 11079114
(2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone
CID 157172448
4-ethoxy-5-fluoro-2-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
CID 63593924
ethyl 2-amino-5-(2,2-difluoroethoxy)-4-fluorobenzoate
CID 82006440
ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate
CID 106955343
CID 87804382
CID 87804382
2-morpholin-4-ylethyl 5-amino-2,4-dimethylbenzoate
CID 102706152
3-methyl-4-(3-morpholin-4-ylpropoxy)aniline
CID 171834800
3-fluoro-4-(2-morpholin-4-ylethoxy)benzamide
CID 22318780
2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide
CID 46179602
3-fluoro-4-(2-morpholin-4-ylethoxy)benzoic acid
CID 107689816
ethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)oxy-4-fluorobenzoate
CID 81333635

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate?
The IUPAC name of ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate (CID 59198226) is ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate.
What is the SMILES notation for ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate?
The canonical SMILES for ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate is CCOC(=O)c1cc(OCCCN2CCOCC2)c(F)cc1N.
What is the InChIKey of ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate?
The InChIKey is PKKPGNXVZMWLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4/c1-2-22-16(20)12-10-15(13(17)11-14(12)18)23-7-3-4-19-5-8-21-9-6-19/h10-11H,2-9,18H2,1H3.
What are the key properties of ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate?
ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate has a molecular weight of 326.37 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate is sourced from PubChem (CID 59198226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).