2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid

C14H19NO5 — CID 60910671

IUPAC2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid
SMILESCOCCCNC(=O)COc1c(C)cccc1C(=O)O
InChIInChI=1S/C14H19NO5/c1-10-5-3-6-11(14(17)18)13(10)20-9-12(16)15-7-4-8-19-2/h3,5-6H,4,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWSMJRALZDGHDOG-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.22
Rot. Bonds8

About 2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid

2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid (PubChem CID 60910671) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid
PubChem CID60910671
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid
SMILESCOCCCNC(=O)COc1c(C)cccc1C(=O)O
InChIInChI=1S/C14H19NO5/c1-10-5-3-6-11(14(17)18)13(10)20-9-12(16)15-7-4-8-19-2/h3,5-6H,4,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWSMJRALZDGHDOG-UHFFFAOYSA-N
XLogP1.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.22
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-(2,6-dimethylphenoxy)-N-[6-[[2-(2,6-dimethylphenoxy)acetyl]amino]hexyl]acetamide
CID 3463804
2-[2-(3-methoxypropylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 45293171
N-(3-acetamidopropyl)-2-(2,6-dimethylphenoxy)acetamide
CID 38448955
N-(4-aminobutyl)-2-(2,6-dimethylphenoxy)acetamide
CID 82335715
2-(2-acetylphenoxy)-N-(3-methoxypropyl)acetamide
CID 60626030
2-(2,3-dimethoxyphenoxy)-N-(3-methoxypropyl)acetamide
CID 112978341
2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid
CID 60911052
2-amino-5-[2-(3-methoxypropylamino)-2-oxoethoxy]benzoic acid
CID 107077027
2-[2-chloro-6-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)acetamide
CID 112612673
3-[2-(3-methoxypropylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 61380362
2-(2-chloro-6-formylphenoxy)-N-(3-methoxypropyl)acetamide
CID 112611471
3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 115956076

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid?
The IUPAC name of 2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid (CID 60910671) is 2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid.
What is the SMILES notation for 2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid?
The canonical SMILES for 2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid is COCCCNC(=O)COc1c(C)cccc1C(=O)O.
What is the InChIKey of 2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid?
The InChIKey is WSMJRALZDGHDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-10-5-3-6-11(14(17)18)13(10)20-9-12(16)15-7-4-8-19-2/h3,5-6H,4,7-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid?
2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid is sourced from PubChem (CID 60910671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).