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

C19H22N2O5 — CID 119222783

IUPAC5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CCCNC(=O)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C19H22N2O5/c1-13-16(19(24)25)11-15(26-13)12-21(2)17(22)9-6-10-20-18(23)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyQVWBUWWWCZPAHH-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.45
Rot. Bonds8

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

5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119222783) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119222783
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CCCNC(=O)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C19H22N2O5/c1-13-16(19(24)25)11-15(26-13)12-21(2)17(22)9-6-10-20-18(23)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyQVWBUWWWCZPAHH-UHFFFAOYSA-N
XLogP2.45
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222646
5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222513
2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119221788
2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222238
2-methyl-5-[[methyl-[2-(2-methylphenyl)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119222717
5-[[3-(2-methoxyethoxy)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222528
2-methyl-5-[[methyl-(2-methylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222158
N-[4-[(4-tert-butylphenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 39757925
N-[4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 51181138
5-[[[2-(butanoylamino)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222497
5-[[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120686984
2-methyl-5-[[methyl-[2-(thiophene-2-carbonylamino)acetyl]amino]methyl]furan-3-carboxylic acid
CID 120522848

Frequently Asked Questions

What is the IUPAC name of 5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119222783) is 5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)CCCNC(=O)c2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is QVWBUWWWCZPAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-13-16(19(24)25)11-15(26-13)12-21(2)17(22)9-6-10-20-18(23)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 358.39 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119222783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).