3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate

C21H25NO3 — CID 4934229

IUPAC3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C21H25NO3/c23-20(22-16-15-19-10-5-2-6-11-19)13-14-21(24)25-17-7-12-18-8-3-1-4-9-18/h1-6,8-11H,7,12-17H2,(H,22,23)
InChIKeyPIEIJYPBBZJGKS-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.30
Rot. Bonds10

About 3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate

3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate (PubChem CID 4934229) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
PubChem CID4934229
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C21H25NO3/c23-20(22-16-15-19-10-5-2-6-11-19)13-14-21(24)25-17-7-12-18-8-3-1-4-9-18/h1-6,8-11H,7,12-17H2,(H,22,23)
InChIKeyPIEIJYPBBZJGKS-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
CID 4935321
3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
CID 4935320
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
bis(3-phenylpropyl) hexanedioate
CID 59854363
bis(3-phenylpropyl) decanedioate
CID 91710064
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 4779106
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286
4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide
CID 94263404
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate?
The IUPAC name of 3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate (CID 4934229) is 3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate.
What is the SMILES notation for 3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate?
The canonical SMILES for 3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate is O=C(CCC(=O)OCCCc1ccccc1)NCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate?
The InChIKey is PIEIJYPBBZJGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c23-20(22-16-15-19-10-5-2-6-11-19)13-14-21(24)25-17-7-12-18-8-3-1-4-9-18/h1-6,8-11H,7,12-17H2,(H,22,23).
What are the key properties of 3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate?
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate has a molecular weight of 339.44 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate is sourced from PubChem (CID 4934229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).