2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid

C13H14N2O4 — CID 60712950

IUPAC2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCC(=O)NCCC#N)c1
InChIInChI=1S/C13H14N2O4/c1-9-3-4-10(13(17)18)11(7-9)19-8-12(16)15-6-2-5-14/h3-4,7H,2,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyGWYXHUYGCQCXGL-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.10
Rot. Bonds6

About 2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid

2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid (PubChem CID 60712950) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid
PubChem CID60712950
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCC(=O)NCCC#N)c1
InChIInChI=1S/C13H14N2O4/c1-9-3-4-10(13(17)18)11(7-9)19-8-12(16)15-6-2-5-14/h3-4,7H,2,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyGWYXHUYGCQCXGL-UHFFFAOYSA-N
XLogP1.10
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.10
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

N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide
CID 64854138
2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
CID 61313604
2-[2-(3-methoxypropylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 45293171
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide
CID 78946994
2-(2-acetyl-5-methoxyphenoxy)-N-(2-cyanoethyl)acetamide
CID 115280511
2-(2,5-dimethylphenoxy)-N-[8-[[2-(2,5-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233348
N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 63326617
N-(2-cyanoethyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 78909836
3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid
CID 114103613
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid
CID 28932954
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid
CID 107689846
2-(2-acetyl-5-methylphenoxy)-N-(2-methoxyethyl)acetamide
CID 60701029

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid?
The IUPAC name of 2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid (CID 60712950) is 2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(OCC(=O)NCCC#N)c1.
What is the InChIKey of 2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid?
The InChIKey is GWYXHUYGCQCXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-9-3-4-10(13(17)18)11(7-9)19-8-12(16)15-6-2-5-14/h3-4,7H,2,6,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid?
2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid is sourced from PubChem (CID 60712950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).