[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-pentoxybenzoate

C20H25NO5 — CID 24686896

IUPAC[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OC(C)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H25NO5/c1-3-4-5-12-24-17-10-8-16(9-11-17)20(23)26-15(2)19(22)21-14-18-7-6-13-25-18/h6-11,13,15H,3-5,12,14H2,1-2H3,(H,21,22)
InChIKeyIWWYOKCOFCIITH-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.71
Rot. Bonds10

About [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-pentoxybenzoate

[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-pentoxybenzoate (PubChem CID 24686896) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-pentoxybenzoate
PubChem CID24686896
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OC(C)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H25NO5/c1-3-4-5-12-24-17-10-8-16(9-11-17)20(23)26-15(2)19(22)21-14-18-7-6-13-25-18/h6-11,13,15H,3-5,12,14H2,1-2H3,(H,21,22)
InChIKeyIWWYOKCOFCIITH-UHFFFAOYSA-N
XLogP3.71
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-pentoxybenzoate?
The IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-pentoxybenzoate (CID 24686896) is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-pentoxybenzoate.
What is the SMILES notation for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-pentoxybenzoate?
The canonical SMILES for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)OC(C)C(=O)NCc2ccco2)cc1.
What is the InChIKey of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-pentoxybenzoate?
The InChIKey is IWWYOKCOFCIITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-3-4-5-12-24-17-10-8-16(9-11-17)20(23)26-15(2)19(22)21-14-18-7-6-13-25-18/h6-11,13,15H,3-5,12,14H2,1-2H3,(H,21,22).
What are the key properties of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-pentoxybenzoate?
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-pentoxybenzoate has a molecular weight of 359.42 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-pentoxybenzoate is sourced from PubChem (CID 24686896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).