4-[(diethylazaniumyl)methyl]-5-propylfuran-2-carboxylate

C13H21NO3 — CID 6955804

IUPAC4-[(diethylazaniumyl)methyl]-5-propylfuran-2-carboxylate
SMILESCCCc1oc(C(=O)[O-])cc1C[NH+](CC)CC
InChIInChI=1S/C13H21NO3/c1-4-7-11-10(9-14(5-2)6-3)8-12(17-11)13(15)16/h8H,4-7,9H2,1-3H3,(H,15,16)
InChIKeyPYAYAKBIZGSEPN-UHFFFAOYSA-N
MW239.31 g/mol
LogP0.02
Rot. Bonds7

About 4-[(diethylazaniumyl)methyl]-5-propylfuran-2-carboxylate

4-[(diethylazaniumyl)methyl]-5-propylfuran-2-carboxylate (PubChem CID 6955804) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[(diethylazaniumyl)methyl]-5-propylfuran-2-carboxylate.

Molecular Properties

Compound Name4-[(diethylazaniumyl)methyl]-5-propylfuran-2-carboxylate
PubChem CID6955804
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[(diethylazaniumyl)methyl]-5-propylfuran-2-carboxylate
SMILESCCCc1oc(C(=O)[O-])cc1C[NH+](CC)CC
InChIInChI=1S/C13H21NO3/c1-4-7-11-10(9-14(5-2)6-3)8-12(17-11)13(15)16/h8H,4-7,9H2,1-3H3,(H,15,16)
InChIKeyPYAYAKBIZGSEPN-UHFFFAOYSA-N
XLogP0.02
TPSA57.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate
CID 6955817
2-[[benzyl(ethyl)azaniumyl]methyl]benzoate
CID 42339448
2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate
CID 42182981
3-[(dipropylazaniumyl)methyl]benzoate
CID 42180895
2-[[4-[[tert-butyl(ethyl)azaniumyl]methyl]-5-methylfuran-2-carbonyl]amino]acetate
CID 39293710
3,5-diaminobenzoate;triethylazanium
CID 67542244
4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate
CID 42182061
cadmium(2+);bis(4-propylbenzoate)
CID 101299923
CID 10603150
CID 10603150
disodium;4-oxo-9-propyl-8H-pyrano[3,2-f]indole-2,7-dicarboxylate
CID 70381134
3-ethyl-2-propylfuran
CID 12555083
methyl 2-(3-propylphenyl)acetate
CID 89333992

Frequently Asked Questions

What is the IUPAC name of 4-[(diethylazaniumyl)methyl]-5-propylfuran-2-carboxylate?
The IUPAC name of 4-[(diethylazaniumyl)methyl]-5-propylfuran-2-carboxylate (CID 6955804) is 4-[(diethylazaniumyl)methyl]-5-propylfuran-2-carboxylate.
What is the SMILES notation for 4-[(diethylazaniumyl)methyl]-5-propylfuran-2-carboxylate?
The canonical SMILES for 4-[(diethylazaniumyl)methyl]-5-propylfuran-2-carboxylate is CCCc1oc(C(=O)[O-])cc1C[NH+](CC)CC.
What is the InChIKey of 4-[(diethylazaniumyl)methyl]-5-propylfuran-2-carboxylate?
The InChIKey is PYAYAKBIZGSEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-7-11-10(9-14(5-2)6-3)8-12(17-11)13(15)16/h8H,4-7,9H2,1-3H3,(H,15,16).
What are the key properties of 4-[(diethylazaniumyl)methyl]-5-propylfuran-2-carboxylate?
4-[(diethylazaniumyl)methyl]-5-propylfuran-2-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(diethylazaniumyl)methyl]-5-propylfuran-2-carboxylate is sourced from PubChem (CID 6955804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).