2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid

C19H23NO5 — CID 119222646

IUPAC2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1ccccc1OCCCC(=O)N(C)Cc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C19H23NO5/c1-13-7-4-5-8-17(13)24-10-6-9-18(21)20(3)12-15-11-16(19(22)23)14(2)25-15/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,22,23)
InChIKeyDSXNGWCTBLOWDG-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.41
Rot. Bonds8

About 2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 119222646) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid
PubChem CID119222646
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1ccccc1OCCCC(=O)N(C)Cc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C19H23NO5/c1-13-7-4-5-8-17(13)24-10-6-9-18(21)20(3)12-15-11-16(19(22)23)14(2)25-15/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,22,23)
InChIKeyDSXNGWCTBLOWDG-UHFFFAOYSA-N
XLogP3.41
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-ethoxybutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222513
2-methyl-5-[[methyl-[2-(2-methylphenyl)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119222717
5-[[4-benzamidobutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222783
2-methyl-5-[[methyl-(2-methylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222158
2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119221788
2-methyl-5-[[methyl-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]amino]methyl]furan-3-carboxylic acid
CID 119221891
2-methyl-5-[[methyl-[5-(4-methylphenyl)pentanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222238
2-methyl-5-[[methyl(3-propan-2-yloxypropanoyl)amino]methyl]furan-3-carboxylic acid
CID 119221935
5-[[3-(2-methoxyethoxy)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222528
5-[[3-(4-fluorophenyl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222140
5-[[(2-methoxyacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222157
N-[(2-bromophenyl)methyl]-N-methyl-4-(2-methylphenoxy)butanamide
CID 134018541

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid (CID 119222646) is 2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid is Cc1ccccc1OCCCC(=O)N(C)Cc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is DSXNGWCTBLOWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-13-7-4-5-8-17(13)24-10-6-9-18(21)20(3)12-15-11-16(19(22)23)14(2)25-15/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,22,23).
What are the key properties of 2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 119222646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).