ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate

C17H25NO4 — CID 139378123

IUPACethyl 7-(3-ethoxyanilino)-7-oxoheptanoate
SMILESCCOC(=O)CCCCCC(=O)Nc1cccc(OCC)c1
InChIInChI=1S/C17H25NO4/c1-3-21-15-10-8-9-14(13-15)18-16(19)11-6-5-7-12-17(20)22-4-2/h8-10,13H,3-7,11-12H2,1-2H3,(H,18,19)
InChIKeyARVOZEWDOIDSIQ-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.54
Rot. Bonds10

About ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate

ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate (PubChem CID 139378123) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate.

Molecular Properties

Compound Nameethyl 7-(3-ethoxyanilino)-7-oxoheptanoate
PubChem CID139378123
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameethyl 7-(3-ethoxyanilino)-7-oxoheptanoate
SMILESCCOC(=O)CCCCCC(=O)Nc1cccc(OCC)c1
InChIInChI=1S/C17H25NO4/c1-3-21-15-10-8-9-14(13-15)18-16(19)11-6-5-7-12-17(20)22-4-2/h8-10,13H,3-7,11-12H2,1-2H3,(H,18,19)
InChIKeyARVOZEWDOIDSIQ-UHFFFAOYSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-ethoxyanilino)-6-oxohexanoic acid
CID 54866810
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
N-[3-(2-ethoxyethoxy)phenyl]tetradecanamide
CID 54789458
N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]octanamide
CID 43369412
N-(3-ethoxyphenyl)-3-oxobutanamide
CID 3532534
3-(3-ethoxyanilino)-3-oxopropanoic acid
CID 62231404
6-amino-N-(3-ethoxyphenyl)-4,4-dimethylhexanamide
CID 65290383
2-anilino-N-(3-ethoxyphenyl)acetamide
CID 54810362
7-amino-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]heptanamide
CID 119713892
ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate
CID 17097553
2-ethoxy-N-(3-ethoxyphenyl)acetamide
CID 61062065
N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate?
The IUPAC name of ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate (CID 139378123) is ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate.
What is the SMILES notation for ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate?
The canonical SMILES for ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate is CCOC(=O)CCCCCC(=O)Nc1cccc(OCC)c1.
What is the InChIKey of ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate?
The InChIKey is ARVOZEWDOIDSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-21-15-10-8-9-14(13-15)18-16(19)11-6-5-7-12-17(20)22-4-2/h8-10,13H,3-7,11-12H2,1-2H3,(H,18,19).
What are the key properties of ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate?
ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate has a molecular weight of 307.39 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate is sourced from PubChem (CID 139378123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).