ethyl 4-(3-phenoxypropanoylamino)butanoate

C15H21NO4 — CID 60637552

IUPACethyl 4-(3-phenoxypropanoylamino)butanoate
SMILESCCOC(=O)CCCNC(=O)CCOc1ccccc1
InChIInChI=1S/C15H21NO4/c1-2-19-15(18)9-6-11-16-14(17)10-12-20-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,17)
InChIKeyKQVUEWVOVIXLRE-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.91
Rot. Bonds9

About ethyl 4-(3-phenoxypropanoylamino)butanoate

ethyl 4-(3-phenoxypropanoylamino)butanoate (PubChem CID 60637552) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 4-(3-phenoxypropanoylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-phenoxypropanoylamino)butanoate
PubChem CID60637552
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl 4-(3-phenoxypropanoylamino)butanoate
SMILESCCOC(=O)CCCNC(=O)CCOc1ccccc1
InChIInChI=1S/C15H21NO4/c1-2-19-15(18)9-6-11-16-14(17)10-12-20-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,17)
InChIKeyKQVUEWVOVIXLRE-UHFFFAOYSA-N
XLogP1.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.91
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

ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
ethyl 3-(2-phenoxyethylamino)propanoate
CID 60647928
ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
N-(2-acetamidoethyl)-3-phenoxypropanamide
CID 46684252
4-amino-N-(3-phenoxypropyl)pentanamide;hydrochloride
CID 120559424
3-phenoxy-N-[2-(propylamino)ethyl]propanamide
CID 62658597
N-[2-(ethylamino)ethyl]-3-phenoxypropanamide;hydrochloride
CID 119506555
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate
CID 8578548
4-phenoxy-N-[2-(propanoylamino)ethyl]butanamide
CID 108541761
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441
N-(3-cyanopropyl)-3-phenoxypropanamide
CID 62666822
N-(5-hydroxy-4-methylpentyl)-3-phenoxypropanamide
CID 103862190

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-phenoxypropanoylamino)butanoate?
The IUPAC name of ethyl 4-(3-phenoxypropanoylamino)butanoate (CID 60637552) is ethyl 4-(3-phenoxypropanoylamino)butanoate.
What is the SMILES notation for ethyl 4-(3-phenoxypropanoylamino)butanoate?
The canonical SMILES for ethyl 4-(3-phenoxypropanoylamino)butanoate is CCOC(=O)CCCNC(=O)CCOc1ccccc1.
What is the InChIKey of ethyl 4-(3-phenoxypropanoylamino)butanoate?
The InChIKey is KQVUEWVOVIXLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-19-15(18)9-6-11-16-14(17)10-12-20-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,17).
What are the key properties of ethyl 4-(3-phenoxypropanoylamino)butanoate?
ethyl 4-(3-phenoxypropanoylamino)butanoate has a molecular weight of 279.34 g/mol, XLogP of 1.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-phenoxypropanoylamino)butanoate is sourced from PubChem (CID 60637552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).