3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid

C19H21NO6 — CID 119214379

IUPAC3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)COCCc2ccccc2)c1OC
InChIInChI=1S/C19H21NO6/c1-24-16-11-14(19(22)23)10-15(18(16)25-2)20-17(21)12-26-9-8-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyDUUOLAXTRKWAGY-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.60
Rot. Bonds9

About 3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid

3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid (PubChem CID 119214379) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid
PubChem CID119214379
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)COCCc2ccccc2)c1OC
InChIInChI=1S/C19H21NO6/c1-24-16-11-14(19(22)23)10-15(18(16)25-2)20-17(21)12-26-9-8-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyDUUOLAXTRKWAGY-UHFFFAOYSA-N
XLogP2.60
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.60
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

3,4-dimethoxy-5-[[2-(2-phenoxyethoxy)acetyl]amino]benzoic acid
CID 119214155
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 119214278
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 119214279
3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid
CID 120521326
4-methoxy-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoic acid
CID 63744788
3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
CID 22684628
4-[2-(2-fluoroanilino)-2-oxoethoxy]-3,5-dimethoxybenzoic acid
CID 99989728
3,4-dimethoxy-5-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]benzoic acid
CID 119214247
3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid
CID 119214383
3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid
CID 119214233
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid?
The IUPAC name of 3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid (CID 119214379) is 3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid is COc1cc(C(=O)O)cc(NC(=O)COCCc2ccccc2)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid?
The InChIKey is DUUOLAXTRKWAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-24-16-11-14(19(22)23)10-15(18(16)25-2)20-17(21)12-26-9-8-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid?
3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid has a molecular weight of 359.38 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 119214379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).