5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid

C15H16N2O4 — CID 63316911

IUPAC5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid
SMILESCC(=O)Nc1ccc(NCc2ccc(C(=O)O)o2)cc1C
InChIInChI=1S/C15H16N2O4/c1-9-7-11(3-5-13(9)17-10(2)18)16-8-12-4-6-14(21-12)15(19)20/h3-7,16H,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKKDLPZNFPXYFMZ-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.86
Rot. Bonds5

About 5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid

5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid (PubChem CID 63316911) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid
PubChem CID63316911
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid
SMILESCC(=O)Nc1ccc(NCc2ccc(C(=O)O)o2)cc1C
InChIInChI=1S/C15H16N2O4/c1-9-7-11(3-5-13(9)17-10(2)18)16-8-12-4-6-14(21-12)15(19)20/h3-7,16H,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKKDLPZNFPXYFMZ-UHFFFAOYSA-N
XLogP2.86
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid
CID 107572270
N-[4-[(3-bromo-4-methylphenyl)methylamino]-2-methylphenyl]acetamide
CID 115876095
N-[2-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]acetamide
CID 43690180
N-[2-methyl-4-(pyrimidin-5-ylmethylamino)phenyl]acetamide
CID 62758402
5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 82096130
5-[(4-benzylanilino)methyl]furan-2-carboxylic acid
CID 10018085
5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316697
5-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 55205653
5-[(thiophen-3-ylamino)methyl]furan-2-carboxylic acid
CID 66350799
5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid
CID 63316777
5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid
CID 114250964
methyl 5-[(4-fluoro-3-methylanilino)methyl]furan-2-carboxylate
CID 62810209

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid (CID 63316911) is 5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid is CC(=O)Nc1ccc(NCc2ccc(C(=O)O)o2)cc1C.
What is the InChIKey of 5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid?
The InChIKey is KKDLPZNFPXYFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-9-7-11(3-5-13(9)17-10(2)18)16-8-12-4-6-14(21-12)15(19)20/h3-7,16H,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid?
5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63316911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).