2-cyano-N-[[3-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methyl]acetamide

C17H19N3O3 — CID 108924220

IUPAC2-cyano-N-[[3-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methyl]acetamide
SMILESN#CCC(=O)NCc1cccc(NC(=O)C=C2CCOCC2)c1
InChIInChI=1S/C17H19N3O3/c18-7-4-16(21)19-12-14-2-1-3-15(10-14)20-17(22)11-13-5-8-23-9-6-13/h1-3,10-11H,4-6,8-9,12H2,(H,19,21)(H,20,22)
InChIKeyUUEDEKAUZZIZKL-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.89
Rot. Bonds5

About 2-cyano-N-[[3-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methyl]acetamide

2-cyano-N-[[3-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methyl]acetamide (PubChem CID 108924220) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-cyano-N-[[3-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[[3-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methyl]acetamide
PubChem CID108924220
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-cyano-N-[[3-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methyl]acetamide
SMILESN#CCC(=O)NCc1cccc(NC(=O)C=C2CCOCC2)c1
InChIInChI=1S/C17H19N3O3/c18-7-4-16(21)19-12-14-2-1-3-15(10-14)20-17(22)11-13-5-8-23-9-6-13/h1-3,10-11H,4-6,8-9,12H2,(H,19,21)(H,20,22)
InChIKeyUUEDEKAUZZIZKL-UHFFFAOYSA-N
XLogP1.89
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[[3-[(2-cyclopentylideneacetyl)amino]phenyl]methyl]acetamide
CID 108924222
2-cyano-N-[3-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetamide
CID 108924219
(E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide
CID 108924210
N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide
CID 108924026
2-cyano-N-[[3-[(2-cyclohexylacetyl)amino]phenyl]methyl]acetamide
CID 108924164
2-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923898
3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923896
N-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
CID 108923902
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide
CID 108924089
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]oxolane-2-carboxamide
CID 108924019
2-cyano-N-[3-[[[2-(4-methylphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924129
N-[[3-[(2-cyclopentylideneacetyl)amino]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 108934742

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[3-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methyl]acetamide?
The IUPAC name of 2-cyano-N-[[3-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methyl]acetamide (CID 108924220) is 2-cyano-N-[[3-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methyl]acetamide.
What is the SMILES notation for 2-cyano-N-[[3-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methyl]acetamide?
The canonical SMILES for 2-cyano-N-[[3-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methyl]acetamide is N#CCC(=O)NCc1cccc(NC(=O)C=C2CCOCC2)c1.
What is the InChIKey of 2-cyano-N-[[3-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methyl]acetamide?
The InChIKey is UUEDEKAUZZIZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c18-7-4-16(21)19-12-14-2-1-3-15(10-14)20-17(22)11-13-5-8-23-9-6-13/h1-3,10-11H,4-6,8-9,12H2,(H,19,21)(H,20,22).
What are the key properties of 2-cyano-N-[[3-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methyl]acetamide?
2-cyano-N-[[3-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methyl]acetamide has a molecular weight of 313.36 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[3-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methyl]acetamide is sourced from PubChem (CID 108924220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).