4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid

C15H16N2O4 — CID 61198276

IUPAC4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid
SMILESCc1ccc(CN(C)C(=O)Nc2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C15H16N2O4/c1-10-3-8-13(21-10)9-17(2)15(20)16-12-6-4-11(5-7-12)14(18)19/h3-8H,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyYNYCJFZAQIZPGU-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.95
Rot. Bonds4

About 4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid

4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid (PubChem CID 61198276) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid
PubChem CID61198276
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid
SMILESCc1ccc(CN(C)C(=O)Nc2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C15H16N2O4/c1-10-3-8-13(21-10)9-17(2)15(20)16-12-6-4-11(5-7-12)14(18)19/h3-8H,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyYNYCJFZAQIZPGU-UHFFFAOYSA-N
XLogP2.95
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid with MolForge

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Related Compounds

3-(3-aminophenyl)-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 43526496
3-amino-1-methyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 115192836
(2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 78967844
1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 115605710
3-(4-acetylphenyl)-1-cyclopentyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 151198154
methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid
CID 115170193
5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid
CID 62268004
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(4-methylphenyl)acetamide
CID 9102879
1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-(4-propan-2-yloxyphenyl)urea
CID 86995112
4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
CID 61184181
2-methyl-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid
CID 65263837
4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61199226

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid?
The IUPAC name of 4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid (CID 61198276) is 4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid is Cc1ccc(CN(C)C(=O)Nc2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid?
The InChIKey is YNYCJFZAQIZPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-10-3-8-13(21-10)9-17(2)15(20)16-12-6-4-11(5-7-12)14(18)19/h3-8H,9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid?
4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid has a molecular weight of 288.30 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61198276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).