ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate

C14H19NO5 — CID 63997339

IUPACethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate
SMILESCCOC(=O)c1cc(OCCCC(=O)OC)ccc1N
InChIInChI=1S/C14H19NO5/c1-3-19-14(17)11-9-10(6-7-12(11)15)20-8-4-5-13(16)18-2/h6-7,9H,3-5,8,15H2,1-2H3
InChIKeyRASFWCOVYXFZOT-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.78
Rot. Bonds7

About ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate

ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate (PubChem CID 63997339) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate
PubChem CID63997339
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Nameethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate
SMILESCCOC(=O)c1cc(OCCCC(=O)OC)ccc1N
InChIInChI=1S/C14H19NO5/c1-3-19-14(17)11-9-10(6-7-12(11)15)20-8-4-5-13(16)18-2/h6-7,9H,3-5,8,15H2,1-2H3
InChIKeyRASFWCOVYXFZOT-UHFFFAOYSA-N
XLogP1.78
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.78
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

2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
CID 63997539
ethyl 2-amino-5-[3-(dimethylamino)propoxy]benzoate
CID 61307433
(4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate
CID 65455835
ethyl 2-amino-5-(3-methylbutoxy)benzoate
CID 61307572
ethyl 2-amino-5-[2-(dimethylamino)ethoxy]benzoate
CID 61306548
ethyl 2-amino-5-(2-propan-2-yloxyethoxy)benzoate
CID 61307579
4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid
CID 170357258
methyl 6-[4-amino-3-(4-methylphenyl)phenoxy]hexanoate
CID 69434854
ethyl 2-amino-5-(4-methylphenoxy)benzoate
CID 63423730
ethyl 2-amino-5-(4-bromophenoxy)benzoate
CID 63423182
4-(4-amino-3-methylphenoxy)-N-methylbutanamide
CID 63892855
propyl 2-amino-5-methoxybenzoate
CID 60837149

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate?
The IUPAC name of ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate (CID 63997339) is ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate?
The canonical SMILES for ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate is CCOC(=O)c1cc(OCCCC(=O)OC)ccc1N.
What is the InChIKey of ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate?
The InChIKey is RASFWCOVYXFZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-3-19-14(17)11-9-10(6-7-12(11)15)20-8-4-5-13(16)18-2/h6-7,9H,3-5,8,15H2,1-2H3.
What are the key properties of ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate?
ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate has a molecular weight of 281.31 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate is sourced from PubChem (CID 63997339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).