[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate

C18H21NO4 — CID 2584947

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCCCc2ccccc2)c(C)o1
InChIInChI=1S/C18H21NO4/c1-13-11-16(14(2)23-13)18(21)22-12-17(20)19-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,19,20)
InChIKeyQBTYXSVQWDDBPD-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.80
Rot. Bonds7

About [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate

[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 2584947) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID2584947
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCCCc2ccccc2)c(C)o1
InChIInChI=1S/C18H21NO4/c1-13-11-16(14(2)23-13)18(21)22-12-17(20)19-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,19,20)
InChIKeyQBTYXSVQWDDBPD-UHFFFAOYSA-N
XLogP2.80
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.80
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

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9492099
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 32755600
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate
CID 2624058
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2091356
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584278
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2367525
[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8852194
[2-(2-carbamoylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7844551
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate
CID 46815543
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 4148887
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9460448
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate
CID 33408284

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate (CID 2584947) is [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCC(=O)NCCCc2ccccc2)c(C)o1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is QBTYXSVQWDDBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-13-11-16(14(2)23-13)18(21)22-12-17(20)19-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,19,20).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2584947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).