5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid

C15H17NO4 — CID 103231754

IUPAC5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid
SMILESCCOc1ccc(NC(C)c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H17NO4/c1-3-19-12-6-4-11(5-7-12)16-10(2)13-8-9-14(20-13)15(17)18/h4-10,16H,3H2,1-2H3,(H,17,18)
InChIKeyKRKUJFTXQAXQHT-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.55
Rot. Bonds6

About 5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid

5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid (PubChem CID 103231754) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid
PubChem CID103231754
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid
SMILESCCOc1ccc(NC(C)c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H17NO4/c1-3-19-12-6-4-11(5-7-12)16-10(2)13-8-9-14(20-13)15(17)18/h4-10,16H,3H2,1-2H3,(H,17,18)
InChIKeyKRKUJFTXQAXQHT-UHFFFAOYSA-N
XLogP3.55
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[1-(4-ethoxyphenoxy)ethyl]furan-2-carboxylic acid
CID 22680826
2-(4-ethoxyanilino)-N-methylpropanamide
CID 43085866
N-butan-2-yl-4-ethoxyaniline;2-hydroxyacetic acid
CID 67636325
N-[1-(4-ethoxyphenyl)ethyl]-4-ethylaniline
CID 43093553
5-[1-(thiophen-3-ylamino)ethyl]furan-2-carboxylic acid
CID 103255803
2-(4-ethoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 51242371
2-[4-[1-(4-ethoxyphenyl)ethylamino]phenyl]ethanol
CID 61236951
2-[4-[1-(5-bromofuran-2-yl)ethylamino]phenoxy]acetamide
CID 104652472
(2S)-N-carbamoyl-2-(4-ethoxyanilino)propanamide
CID 41036741
5-[1-(2-methylpropoxyamino)ethyl]furan-2-carboxylic acid
CID 103261589
5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 103244167
4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 95337872

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid (CID 103231754) is 5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid is CCOc1ccc(NC(C)c2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid?
The InChIKey is KRKUJFTXQAXQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-19-12-6-4-11(5-7-12)16-10(2)13-8-9-14(20-13)15(17)18/h4-10,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid?
5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-ethoxyanilino)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 103231754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).