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

C15H16N2O4 — CID 81261708

IUPAC5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1cc(NCc2cc(C(=O)O)c(C)o2)ccc1C(N)=O
InChIInChI=1S/C15H16N2O4/c1-8-5-10(3-4-12(8)14(16)18)17-7-11-6-13(15(19)20)9(2)21-11/h3-6,17H,7H2,1-2H3,(H2,16,18)(H,19,20)
InChIKeyVCLYWPLJJAKDKH-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.31
Rot. Bonds5

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

5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 81261708) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID81261708
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1cc(NCc2cc(C(=O)O)c(C)o2)ccc1C(N)=O
InChIInChI=1S/C15H16N2O4/c1-8-5-10(3-4-12(8)14(16)18)17-7-11-6-13(15(19)20)9(2)21-11/h3-6,17H,7H2,1-2H3,(H2,16,18)(H,19,20)
InChIKeyVCLYWPLJJAKDKH-UHFFFAOYSA-N
XLogP2.31
TPSA105.56 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 ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-carbamoyl-5-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62306705
5-[(4-ethylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103235795
5-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 103233603
5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103266448
2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid
CID 61024313
5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107805894
2-methyl-5-[[(6-methylpyridazin-3-yl)amino]methyl]furan-3-carboxylic acid
CID 114989475
5-(4-carbamoyl-3-methylanilino)-2-methylbenzoic acid
CID 81269584
2-methyl-4-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106419253
5-[(2-methoxy-5-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103233707
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556
5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103237912

Frequently Asked Questions

What is the IUPAC name of 5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid (CID 81261708) is 5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid is Cc1cc(NCc2cc(C(=O)O)c(C)o2)ccc1C(N)=O.
What is the InChIKey of 5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is VCLYWPLJJAKDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-8-5-10(3-4-12(8)14(16)18)17-7-11-6-13(15(19)20)9(2)21-11/h3-6,17H,7H2,1-2H3,(H2,16,18)(H,19,20).
What are the key properties of 5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid?
5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 81261708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).