4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid

C14H16N2O4 — CID 28932954

IUPAC4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCC(=O)NCCC#N
InChIInChI=1S/C14H16N2O4/c1-9-6-11(14(18)19)7-10(2)13(9)20-8-12(17)16-5-3-4-15/h6-7H,3,5,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyREGBMMNATZURND-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.41
Rot. Bonds6

About 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid

4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid (PubChem CID 28932954) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid
PubChem CID28932954
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCC(=O)NCCC#N
InChIInChI=1S/C14H16N2O4/c1-9-6-11(14(18)19)7-10(2)13(9)20-8-12(17)16-5-3-4-15/h6-7H,3,5,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyREGBMMNATZURND-UHFFFAOYSA-N
XLogP1.41
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.41
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

4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911677
3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid
CID 28898071
N-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide
CID 82915793
3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid
CID 114103613
2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60712950
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid
CID 107689846
N-(2-cyanoethyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 78909836
N-(2-cyanoethyl)-2-(2,6-dichlorophenoxy)acetamide
CID 46568862
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride
CID 82912151
3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid
CID 43092392
2-[2-(2-aminobutyl)-6-methylphenoxy]-N-(2-cyanoethyl)acetamide
CID 115958200
5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 79795043

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid (CID 28932954) is 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1OCC(=O)NCCC#N.
What is the InChIKey of 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid?
The InChIKey is REGBMMNATZURND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9-6-11(14(18)19)7-10(2)13(9)20-8-12(17)16-5-3-4-15/h6-7H,3,5,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid?
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid has a molecular weight of 276.29 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 28932954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).