ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane

C14H24INO3 — CID 126477205

IUPACethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane
SMILESCCOC(=O)c1ccc(C(C)N(CC)CC)o1.CI
InChIInChI=1S/C13H21NO3.CH3I/c1-5-14(6-2)10(4)11-8-9-12(17-11)13(15)16-7-3;1-2/h8-10H,5-7H2,1-4H3;1H3
InChIKeyUBOVNISLGIFFHW-UHFFFAOYSA-N
MW381.25 g/mol
LogP3.91
Rot. Bonds6

About ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane

ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane (PubChem CID 126477205) has the molecular formula C14H24INO3 and a molecular weight of 381.25 g/mol. Its IUPAC name is ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane.

Molecular Properties

Compound Nameethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane
PubChem CID126477205
Molecular FormulaC14H24INO3
Molecular Weight381.25 g/mol
Exact Mass381.08
IUPAC Nameethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane
SMILESCCOC(=O)c1ccc(C(C)N(CC)CC)o1.CI
InChIInChI=1S/C13H21NO3.CH3I/c1-5-14(6-2)10(4)11-8-9-12(17-11)13(15)16-7-3;1-2/h8-10H,5-7H2,1-4H3;1H3
InChIKeyUBOVNISLGIFFHW-UHFFFAOYSA-N
XLogP3.91
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[1-[(2-amino-2-oxoethyl)-ethylamino]ethyl]furan-2-carboxylate
CID 103102938
ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate
CID 59336416
ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate
CID 12992035
ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate
CID 56971831
ethyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 10681846
methyl 5-[1-[cyclobutylmethyl(ethyl)amino]ethyl]furan-2-carboxylate
CID 107399553
ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate
CID 146010164
ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate
CID 71976282
ethyl 5-(2-ethoxy-2-oxoacetyl)furan-2-carboxylate
CID 146010161
methyl 5-[1-[[2-(dimethylamino)-2-oxoethyl]-propylamino]ethyl]furan-2-carboxylate
CID 79084995
ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate
CID 59637083
5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid
CID 20992998

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane?
The IUPAC name of ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane (CID 126477205) is ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane.
What is the SMILES notation for ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane?
The canonical SMILES for ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane is CCOC(=O)c1ccc(C(C)N(CC)CC)o1.CI.
What is the InChIKey of ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane?
The InChIKey is UBOVNISLGIFFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3.CH3I/c1-5-14(6-2)10(4)11-8-9-12(17-11)13(15)16-7-3;1-2/h8-10H,5-7H2,1-4H3;1H3.
What are the key properties of ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane?
ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane has a molecular weight of 381.25 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane is sourced from PubChem (CID 126477205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).