4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid

C14H19NO6 — CID 107937657

IUPAC4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid
SMILESCCCOCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C14H19NO6/c1-4-5-21-8-13(16)15-10-7-12(20-3)11(19-2)6-9(10)14(17)18/h6-7H,4-5,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKINBMCAHWLGJFK-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.77
Rot. Bonds8

About 4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid

4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid (PubChem CID 107937657) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid
PubChem CID107937657
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid
SMILESCCCOCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C14H19NO6/c1-4-5-21-8-13(16)15-10-7-12(20-3)11(19-2)6-9(10)14(17)18/h6-7H,4-5,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKINBMCAHWLGJFK-UHFFFAOYSA-N
XLogP1.77
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.77
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

methyl 4,5-dimethoxy-2-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 43037508
ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid
CID 142222360
2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid
CID 61157131
5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid
CID 107937682
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 1342326
4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid
CID 62684146
2-hydroxy-3-[(2-propoxyacetyl)amino]benzoic acid
CID 114018262
methyl 4,5-dimethoxy-2-[(2-methoxyacetyl)amino]benzoate
CID 2808926
2-[[(2R)-2-aminopentanoyl]amino]-4,5-dimethoxybenzoic acid
CID 103870871
3-[(2-propoxyacetyl)amino]pyridine-4-carboxylic acid
CID 107938048
4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid
CID 45428095
2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid
CID 44570869

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid (CID 107937657) is 4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid is CCCOCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O.
What is the InChIKey of 4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid?
The InChIKey is KINBMCAHWLGJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-4-5-21-8-13(16)15-10-7-12(20-3)11(19-2)6-9(10)14(17)18/h6-7H,4-5,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid?
4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid is sourced from PubChem (CID 107937657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).