2-ethyl-4-[ethyl(furan-2-ylmethyl)amino]but-2-enoic acid

C13H19NO3 — CID 77102101

IUPAC2-ethyl-4-[ethyl(furan-2-ylmethyl)amino]but-2-enoic acid
SMILESCCC(=CCN(CC)Cc1ccco1)C(=O)O
InChIInChI=1S/C13H19NO3/c1-3-11(13(15)16)7-8-14(4-2)10-12-6-5-9-17-12/h5-7,9H,3-4,8,10H2,1-2H3,(H,15,16)
InChIKeyKUQUQPQDAUJTFC-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.52
Rot. Bonds7

About 2-ethyl-4-[ethyl(furan-2-ylmethyl)amino]but-2-enoic acid

2-ethyl-4-[ethyl(furan-2-ylmethyl)amino]but-2-enoic acid (PubChem CID 77102101) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-ethyl-4-[ethyl(furan-2-ylmethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[ethyl(furan-2-ylmethyl)amino]but-2-enoic acid
PubChem CID77102101
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-ethyl-4-[ethyl(furan-2-ylmethyl)amino]but-2-enoic acid
SMILESCCC(=CCN(CC)Cc1ccco1)C(=O)O
InChIInChI=1S/C13H19NO3/c1-3-11(13(15)16)7-8-14(4-2)10-12-6-5-9-17-12/h5-7,9H,3-4,8,10H2,1-2H3,(H,15,16)
InChIKeyKUQUQPQDAUJTFC-UHFFFAOYSA-N
XLogP2.52
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl(furan-2-ylmethyl)amino]-1-phenylethanone
CID 62037006
2-[[ethyl(furan-2-ylmethyl)amino]methyl]-2-methylbutanoic acid
CID 55055367
1-[ethyl(furan-2-ylmethyl)amino]-3-methylbutan-2-one
CID 79395471
4-[ethyl(furan-2-ylmethyl)amino]-2,2-dimethylbutanoic acid
CID 65248066
1-[ethyl(furan-2-ylmethyl)amino]-3-phenylpropan-2-one
CID 62037011
3-[ethyl(furan-2-ylmethyl)amino]-1-phenylpropan-1-one
CID 55094929
5-[[ethyl(furan-2-ylmethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 61423513
3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid
CID 102767130
1-ethyl-1-(furan-2-ylmethyl)-3,3-dimethylurea
CID 115581572
1-[ethyl(furan-2-ylmethyl)amino]butan-2-ol
CID 61423764
2-[ethyl(furan-2-ylmethyl)amino]-1-(4-ethylphenyl)ethanone
CID 62036997
2-[bis(furan-2-ylmethyl)amino]-N-methylacetamide
CID 27118866

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[ethyl(furan-2-ylmethyl)amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[ethyl(furan-2-ylmethyl)amino]but-2-enoic acid (CID 77102101) is 2-ethyl-4-[ethyl(furan-2-ylmethyl)amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[ethyl(furan-2-ylmethyl)amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[ethyl(furan-2-ylmethyl)amino]but-2-enoic acid is CCC(=CCN(CC)Cc1ccco1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[ethyl(furan-2-ylmethyl)amino]but-2-enoic acid?
The InChIKey is KUQUQPQDAUJTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-11(13(15)16)7-8-14(4-2)10-12-6-5-9-17-12/h5-7,9H,3-4,8,10H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-[ethyl(furan-2-ylmethyl)amino]but-2-enoic acid?
2-ethyl-4-[ethyl(furan-2-ylmethyl)amino]but-2-enoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[ethyl(furan-2-ylmethyl)amino]but-2-enoic acid is sourced from PubChem (CID 77102101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).