ethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate

C17H21NO3 — CID 43321920

IUPACethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(C)c2cc(C)oc2C)c1
InChIInChI=1S/C17H21NO3/c1-5-20-17(19)14-7-6-8-15(10-14)18-12(3)16-9-11(2)21-13(16)4/h6-10,12,18H,5H2,1-4H3
InChIKeyHUAKWWVEVUWZTP-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.25
Rot. Bonds5

About ethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate

ethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate (PubChem CID 43321920) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate
PubChem CID43321920
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(C)c2cc(C)oc2C)c1
InChIInChI=1S/C17H21NO3/c1-5-20-17(19)14-7-6-8-15(10-14)18-12(3)16-9-11(2)21-13(16)4/h6-10,12,18H,5H2,1-4H3
InChIKeyHUAKWWVEVUWZTP-UHFFFAOYSA-N
XLogP4.25
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[1-(2-bromophenyl)ethylamino]benzoate;hydrochloride
CID 172883178
2-(3-ethoxycarbonylanilino)propanoic acid
CID 66172089
ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
CID 43321950
ethyl 3-[1-(4-fluorophenyl)ethylamino]benzoate
CID 43217241
ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate
CID 43321951
ethyl 3-(benzhydrylamino)benzoate
CID 172748353
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-acetamidobenzoate
CID 700589
methyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate
CID 43715486
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate?
The IUPAC name of ethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate (CID 43321920) is ethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate.
What is the SMILES notation for ethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate?
The canonical SMILES for ethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate is CCOC(=O)c1cccc(NC(C)c2cc(C)oc2C)c1.
What is the InChIKey of ethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate?
The InChIKey is HUAKWWVEVUWZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-5-20-17(19)14-7-6-8-15(10-14)18-12(3)16-9-11(2)21-13(16)4/h6-10,12,18H,5H2,1-4H3.
What are the key properties of ethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate?
ethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate has a molecular weight of 287.36 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzoate is sourced from PubChem (CID 43321920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).