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

C19H23NO6 — CID 119226761

IUPAC5-[[(4-butoxy-3-methoxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCCCOc1ccc(C(=O)NCc2cc(C(=O)O)c(C)o2)cc1OC
InChIInChI=1S/C19H23NO6/c1-4-5-8-25-16-7-6-13(9-17(16)24-3)18(21)20-11-14-10-15(19(22)23)12(2)26-14/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyUZDJXEAPMXSIJQ-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.40
Rot. Bonds9

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

5-[[(4-butoxy-3-methoxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119226761) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 5-[[(4-butoxy-3-methoxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-butoxy-3-methoxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119226761
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name5-[[(4-butoxy-3-methoxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCCCOc1ccc(C(=O)NCc2cc(C(=O)O)c(C)o2)cc1OC
InChIInChI=1S/C19H23NO6/c1-4-5-8-25-16-7-6-13(9-17(16)24-3)18(21)20-11-14-10-15(19(22)23)12(2)26-14/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyUZDJXEAPMXSIJQ-UHFFFAOYSA-N
XLogP3.40
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-butoxy-3-methoxybenzoyl)-2,5-dimethylfuran-3-carbohydrazide
CID 26784336
5-[[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226848
5-[[(3,4-dichlorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023110
5-[[[2-(2-methoxy-5-methylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226452
2-methyl-5-[[(2-methylpyridine-4-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 106752542
N-(2-amino-2-oxoethyl)-4-butoxy-3-methoxybenzamide
CID 9295314
N-(2-acetamidoethyl)-4-butoxy-3-methoxybenzamide
CID 4880220
5-[[[4-(hydroxymethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024302
5-[[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120523853
2-methyl-5-[[(5-methylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 114818894
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-3-methoxybenzamide
CID 9303955
5-[[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226494

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-butoxy-3-methoxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(4-butoxy-3-methoxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119226761) is 5-[[(4-butoxy-3-methoxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(4-butoxy-3-methoxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(4-butoxy-3-methoxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid is CCCCOc1ccc(C(=O)NCc2cc(C(=O)O)c(C)o2)cc1OC.
What is the InChIKey of 5-[[(4-butoxy-3-methoxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is UZDJXEAPMXSIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-4-5-8-25-16-7-6-13(9-17(16)24-3)18(21)20-11-14-10-15(19(22)23)12(2)26-14/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 5-[[(4-butoxy-3-methoxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(4-butoxy-3-methoxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 361.39 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-butoxy-3-methoxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119226761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).