1-[2-(3,4-dicyanoanilino)acetyl]oxyethyl 2-aminoacetate

C14H14N4O4 — CID 141047915

IUPAC1-[2-(3,4-dicyanoanilino)acetyl]oxyethyl 2-aminoacetate
SMILESCC(OC(=O)CN)OC(=O)CNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C14H14N4O4/c1-9(21-13(19)7-17)22-14(20)8-18-12-3-2-10(5-15)11(4-12)6-16/h2-4,9,18H,7-8,17H2,1H3
InChIKeyZSKIZBZWGYVWAO-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.23
Rot. Bonds6

About 1-[2-(3,4-dicyanoanilino)acetyl]oxyethyl 2-aminoacetate

1-[2-(3,4-dicyanoanilino)acetyl]oxyethyl 2-aminoacetate (PubChem CID 141047915) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 1-[2-(3,4-dicyanoanilino)acetyl]oxyethyl 2-aminoacetate.

Molecular Properties

Compound Name1-[2-(3,4-dicyanoanilino)acetyl]oxyethyl 2-aminoacetate
PubChem CID141047915
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name1-[2-(3,4-dicyanoanilino)acetyl]oxyethyl 2-aminoacetate
SMILESCC(OC(=O)CN)OC(=O)CNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C14H14N4O4/c1-9(21-13(19)7-17)22-14(20)8-18-12-3-2-10(5-15)11(4-12)6-16/h2-4,9,18H,7-8,17H2,1H3
InChIKeyZSKIZBZWGYVWAO-UHFFFAOYSA-N
XLogP0.23
TPSA138.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dicyanoanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 107789246
ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate
CID 107789170
butyl 2-(3-cyano-4-fluoroanilino)acetate
CID 62316814
methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate
CID 107791353
3-(3,4-dicyanoanilino)propanamide
CID 107789225
4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile
CID 107789366
N-(cyclopropylmethyl)-2-(3,4-dicyanoanilino)acetamide
CID 67011238
N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide
CID 107789307
N-(3,4-dicyanophenyl)acetamide
CID 12938829
N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide
CID 62317351
2-(aminomethyl)-N-(3,4-dicyanophenyl)butanamide
CID 114001896
4-[[(E)-2,3-dichloroprop-2-enyl]amino]benzene-1,2-dicarbonitrile
CID 107789184

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dicyanoanilino)acetyl]oxyethyl 2-aminoacetate?
The IUPAC name of 1-[2-(3,4-dicyanoanilino)acetyl]oxyethyl 2-aminoacetate (CID 141047915) is 1-[2-(3,4-dicyanoanilino)acetyl]oxyethyl 2-aminoacetate.
What is the SMILES notation for 1-[2-(3,4-dicyanoanilino)acetyl]oxyethyl 2-aminoacetate?
The canonical SMILES for 1-[2-(3,4-dicyanoanilino)acetyl]oxyethyl 2-aminoacetate is CC(OC(=O)CN)OC(=O)CNc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 1-[2-(3,4-dicyanoanilino)acetyl]oxyethyl 2-aminoacetate?
The InChIKey is ZSKIZBZWGYVWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-9(21-13(19)7-17)22-14(20)8-18-12-3-2-10(5-15)11(4-12)6-16/h2-4,9,18H,7-8,17H2,1H3.
What are the key properties of 1-[2-(3,4-dicyanoanilino)acetyl]oxyethyl 2-aminoacetate?
1-[2-(3,4-dicyanoanilino)acetyl]oxyethyl 2-aminoacetate has a molecular weight of 302.29 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dicyanoanilino)acetyl]oxyethyl 2-aminoacetate is sourced from PubChem (CID 141047915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).