2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid

C12H12N2O4 — CID 2811968

IUPAC2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid
SMILESN#CCc1ccc(NC(=O)COCC(=O)O)cc1
InChIInChI=1S/C12H12N2O4/c13-6-5-9-1-3-10(4-2-9)14-11(15)7-18-8-12(16)17/h1-4H,5,7-8H2,(H,14,15)(H,16,17)
InChIKeyRMTIFCWHYVYZHV-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.79
Rot. Bonds6

About 2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid

2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid (PubChem CID 2811968) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid
PubChem CID2811968
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid
SMILESN#CCc1ccc(NC(=O)COCC(=O)O)cc1
InChIInChI=1S/C12H12N2O4/c13-6-5-9-1-3-10(4-2-9)14-11(15)7-18-8-12(16)17/h1-4H,5,7-8H2,(H,14,15)(H,16,17)
InChIKeyRMTIFCWHYVYZHV-UHFFFAOYSA-N
XLogP0.79
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
4-[[2-(carboxymethoxy)acetyl]amino]benzoic acid
CID 61327264
2-[4-(cyanomethyl)phenoxy]-N-(4-cyanophenyl)acetamide
CID 43824284
2-[1-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]cyclopentyl]acetic acid
CID 2811971
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate
CID 8782427
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8938076
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554
N-[4-(cyanomethyl)phenyl]-2-(4-phenylphenyl)acetamide
CID 26374350
2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide
CID 9261212
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 9060900

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid (CID 2811968) is 2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid is N#CCc1ccc(NC(=O)COCC(=O)O)cc1.
What is the InChIKey of 2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid?
The InChIKey is RMTIFCWHYVYZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-6-5-9-1-3-10(4-2-9)14-11(15)7-18-8-12(16)17/h1-4H,5,7-8H2,(H,14,15)(H,16,17).
What are the key properties of 2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid?
2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid has a molecular weight of 248.24 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 2811968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).