ethyl 4-[[4-(4-ethoxyphenyl)-2-oxobutanoyl]amino]butanoate

C18H25NO5 — CID 59869364

IUPACethyl 4-[[4-(4-ethoxyphenyl)-2-oxobutanoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C(=O)CCc1ccc(OCC)cc1
InChIInChI=1S/C18H25NO5/c1-3-23-15-10-7-14(8-11-15)9-12-16(20)18(22)19-13-5-6-17(21)24-4-2/h7-8,10-11H,3-6,9,12-13H2,1-2H3,(H,19,22)
InChIKeyHDBDYOGQEROANH-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.05
Rot. Bonds11

About ethyl 4-[[4-(4-ethoxyphenyl)-2-oxobutanoyl]amino]butanoate

ethyl 4-[[4-(4-ethoxyphenyl)-2-oxobutanoyl]amino]butanoate (PubChem CID 59869364) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl 4-[[4-(4-ethoxyphenyl)-2-oxobutanoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-ethoxyphenyl)-2-oxobutanoyl]amino]butanoate
PubChem CID59869364
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nameethyl 4-[[4-(4-ethoxyphenyl)-2-oxobutanoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C(=O)CCc1ccc(OCC)cc1
InChIInChI=1S/C18H25NO5/c1-3-23-15-10-7-14(8-11-15)9-12-16(20)18(22)19-13-5-6-17(21)24-4-2/h7-8,10-11H,3-6,9,12-13H2,1-2H3,(H,19,22)
InChIKeyHDBDYOGQEROANH-UHFFFAOYSA-N
XLogP2.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxyphenyl)-2-oxobutanoic acid
CID 82185773
ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate
CID 162639923
N-[2-(4-ethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 174483925
ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate
CID 60624626
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144
ethyl 3-[4-(2-aminoethoxy)phenyl]propanoate;hydrochloride
CID 162639918
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
3-(4-ethoxyphenyl)propanamide;hydrochloride
CID 172679140
ethyl 5-(4-prop-2-enoxyphenyl)pentanoate
CID 159399801
ethyl 5-(4-ethoxyphenyl)-5-oxopentanoate
CID 24727563
N-[3-(4-ethoxyphenyl)propyl]-2-methoxyacetamide
CID 100569556
ethyl 4-(3-phenoxypropanoylamino)butanoate
CID 60637552

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-ethoxyphenyl)-2-oxobutanoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[4-(4-ethoxyphenyl)-2-oxobutanoyl]amino]butanoate (CID 59869364) is ethyl 4-[[4-(4-ethoxyphenyl)-2-oxobutanoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[4-(4-ethoxyphenyl)-2-oxobutanoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[4-(4-ethoxyphenyl)-2-oxobutanoyl]amino]butanoate is CCOC(=O)CCCNC(=O)C(=O)CCc1ccc(OCC)cc1.
What is the InChIKey of ethyl 4-[[4-(4-ethoxyphenyl)-2-oxobutanoyl]amino]butanoate?
The InChIKey is HDBDYOGQEROANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-3-23-15-10-7-14(8-11-15)9-12-16(20)18(22)19-13-5-6-17(21)24-4-2/h7-8,10-11H,3-6,9,12-13H2,1-2H3,(H,19,22).
What are the key properties of ethyl 4-[[4-(4-ethoxyphenyl)-2-oxobutanoyl]amino]butanoate?
ethyl 4-[[4-(4-ethoxyphenyl)-2-oxobutanoyl]amino]butanoate has a molecular weight of 335.40 g/mol, XLogP of 2.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-ethoxyphenyl)-2-oxobutanoyl]amino]butanoate is sourced from PubChem (CID 59869364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).