[2-(butylamino)-1-(furan-2-yl)-2-oxoethyl] benzoate

C17H19NO4 — CID 6710105

IUPAC[2-(butylamino)-1-(furan-2-yl)-2-oxoethyl] benzoate
SMILESCCCCNC(=O)C(OC(=O)c1ccccc1)c1ccco1
InChIInChI=1S/C17H19NO4/c1-2-3-11-18-16(19)15(14-10-7-12-21-14)22-17(20)13-8-5-4-6-9-13/h4-10,12,15H,2-3,11H2,1H3,(H,18,19)
InChIKeyCHQIVTTULAIRNQ-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.09
Rot. Bonds7

About [2-(butylamino)-1-(furan-2-yl)-2-oxoethyl] benzoate

[2-(butylamino)-1-(furan-2-yl)-2-oxoethyl] benzoate (PubChem CID 6710105) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [2-(butylamino)-1-(furan-2-yl)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(butylamino)-1-(furan-2-yl)-2-oxoethyl] benzoate
PubChem CID6710105
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[2-(butylamino)-1-(furan-2-yl)-2-oxoethyl] benzoate
SMILESCCCCNC(=O)C(OC(=O)c1ccccc1)c1ccco1
InChIInChI=1S/C17H19NO4/c1-2-3-11-18-16(19)15(14-10-7-12-21-14)22-17(20)13-8-5-4-6-9-13/h4-10,12,15H,2-3,11H2,1H3,(H,18,19)
InChIKeyCHQIVTTULAIRNQ-UHFFFAOYSA-N
XLogP3.09
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-1-(furan-2-yl)-2-oxoethyl] benzoate?
The IUPAC name of [2-(butylamino)-1-(furan-2-yl)-2-oxoethyl] benzoate (CID 6710105) is [2-(butylamino)-1-(furan-2-yl)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(butylamino)-1-(furan-2-yl)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(butylamino)-1-(furan-2-yl)-2-oxoethyl] benzoate is CCCCNC(=O)C(OC(=O)c1ccccc1)c1ccco1.
What is the InChIKey of [2-(butylamino)-1-(furan-2-yl)-2-oxoethyl] benzoate?
The InChIKey is CHQIVTTULAIRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-3-11-18-16(19)15(14-10-7-12-21-14)22-17(20)13-8-5-4-6-9-13/h4-10,12,15H,2-3,11H2,1H3,(H,18,19).
What are the key properties of [2-(butylamino)-1-(furan-2-yl)-2-oxoethyl] benzoate?
[2-(butylamino)-1-(furan-2-yl)-2-oxoethyl] benzoate has a molecular weight of 301.34 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-1-(furan-2-yl)-2-oxoethyl] benzoate is sourced from PubChem (CID 6710105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).