2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide

C12H13N3O2 — CID 2806400

IUPAC2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(C=NNC(=O)CC#N)cc1
InChIInChI=1S/C12H13N3O2/c1-2-17-11-5-3-10(4-6-11)9-14-15-12(16)7-8-13/h3-6,9H,2,7H2,1H3,(H,15,16)
InChIKeyZSIBVFTYIYGRQK-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.45
Rot. Bonds5

About 2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide

2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide (PubChem CID 2806400) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide
PubChem CID2806400
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(C=NNC(=O)CC#N)cc1
InChIInChI=1S/C12H13N3O2/c1-2-17-11-5-3-10(4-6-11)9-14-15-12(16)7-8-13/h3-6,9H,2,7H2,1H3,(H,15,16)
InChIKeyZSIBVFTYIYGRQK-UHFFFAOYSA-N
XLogP1.45
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 17141081
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
N-[(Z)-(4-ethoxyphenyl)methylideneamino]octadecanamide
CID 98296453
N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-(4-methylphenoxy)acetamide
CID 5410676
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(4-methylphenoxy)acetamide
CID 5410677
2-cyano-N-[(E)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
CID 21212205
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(4-methylphenyl)acetamide
CID 5420756
methane;methyl N-[(E)-(4-ethoxyphenyl)methylideneamino]carbamate
CID 18532072
[(E)-(4-ethoxyphenyl)methylideneamino]urea;methane
CID 18532062
4-ethoxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 4249365
4-ethoxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 135472605
N'-[(E)-(4-ethoxyphenyl)methylideneamino]-N-ethyloxamide
CID 21212730

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide (CID 2806400) is 2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide is CCOc1ccc(C=NNC(=O)CC#N)cc1.
What is the InChIKey of 2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide?
The InChIKey is ZSIBVFTYIYGRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-17-11-5-3-10(4-6-11)9-14-15-12(16)7-8-13/h3-6,9H,2,7H2,1H3,(H,15,16).
What are the key properties of 2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide?
2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide has a molecular weight of 231.25 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 2806400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).