4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid

C15H17NO4 — CID 103245688

IUPAC4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCCOc1cccc(NCc2cc(C(=O)O)oc2C)c1
InChIInChI=1S/C15H17NO4/c1-3-19-13-6-4-5-12(8-13)16-9-11-7-14(15(17)18)20-10(11)2/h4-8,16H,3,9H2,1-2H3,(H,17,18)
InChIKeyPWEQHJJZUSFGPQ-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.30
Rot. Bonds6

About 4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid

4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 103245688) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID103245688
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCCOc1cccc(NCc2cc(C(=O)O)oc2C)c1
InChIInChI=1S/C15H17NO4/c1-3-19-13-6-4-5-12(8-13)16-9-11-7-14(15(17)18)20-10(11)2/h4-8,16H,3,9H2,1-2H3,(H,17,18)
InChIKeyPWEQHJJZUSFGPQ-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103240004
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103248273
4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103251369
3-[(3-ethoxyanilino)methyl]benzene-1,2-diol
CID 61319719
5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid
CID 103250021
4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107613573
3-ethoxy-N-(pyridin-4-ylmethyl)aniline
CID 54864999
4-[[4-(3-methoxy-2-pyridinyl)anilino]methyl]-5-methylfuran-2-carboxylic acid;hydrochloride
CID 69145376
N-[(2-bromophenyl)methyl]-3-ethoxyaniline
CID 54865434
3-[(3-ethoxyanilino)methyl]aniline
CID 83961381
3-ethoxy-N-[(2-methoxyphenyl)methyl]aniline
CID 54800907

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid (CID 103245688) is 4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid is CCOc1cccc(NCc2cc(C(=O)O)oc2C)c1.
What is the InChIKey of 4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is PWEQHJJZUSFGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-19-13-6-4-5-12(8-13)16-9-11-7-14(15(17)18)20-10(11)2/h4-8,16H,3,9H2,1-2H3,(H,17,18).
What are the key properties of 4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid?
4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103245688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).