ethyl 2-(benzylideneamino)-4-cyanobutanoate

C14H16N2O2 — CID 11207281

IUPACethyl 2-(benzylideneamino)-4-cyanobutanoate
SMILESCCOC(=O)C(CCC#N)/N=C/c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-2-18-14(17)13(9-6-10-15)16-11-12-7-4-3-5-8-12/h3-5,7-8,11,13H,2,6,9H2,1H3/b16-11+
InChIKeyABHPLOWOQDGWMV-LFIBNONCSA-N
MW244.29 g/mol
LogP2.34
Rot. Bonds6

About ethyl 2-(benzylideneamino)-4-cyanobutanoate

ethyl 2-(benzylideneamino)-4-cyanobutanoate (PubChem CID 11207281) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 2-(benzylideneamino)-4-cyanobutanoate.

Molecular Properties

Compound Nameethyl 2-(benzylideneamino)-4-cyanobutanoate
PubChem CID11207281
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Nameethyl 2-(benzylideneamino)-4-cyanobutanoate
SMILESCCOC(=O)C(CCC#N)/N=C/c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-2-18-14(17)13(9-6-10-15)16-11-12-7-4-3-5-8-12/h3-5,7-8,11,13H,2,6,9H2,1H3/b16-11+
InChIKeyABHPLOWOQDGWMV-LFIBNONCSA-N
XLogP2.34
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(benzylideneamino)-4-cyanobutanoate
CID 24976831
methyl 2-(benzylideneamino)hexanoate
CID 23074255
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
CID 4866663
diethyl (E)-2-(benzylideneamino)non-4-enedioate
CID 20563695
ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate
CID 89206052
ethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate
CID 54393496
acetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride
CID 161404435
methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873
ethyl 2-cyano-5-phenylpent-4-enoate
CID 72737820
ethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate
CID 86183881
(2R)-2-(benzylideneamino)-4-methylpentanamide
CID 71352667

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylideneamino)-4-cyanobutanoate?
The IUPAC name of ethyl 2-(benzylideneamino)-4-cyanobutanoate (CID 11207281) is ethyl 2-(benzylideneamino)-4-cyanobutanoate.
What is the SMILES notation for ethyl 2-(benzylideneamino)-4-cyanobutanoate?
The canonical SMILES for ethyl 2-(benzylideneamino)-4-cyanobutanoate is CCOC(=O)C(CCC#N)/N=C/c1ccccc1.
What is the InChIKey of ethyl 2-(benzylideneamino)-4-cyanobutanoate?
The InChIKey is ABHPLOWOQDGWMV-LFIBNONCSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-18-14(17)13(9-6-10-15)16-11-12-7-4-3-5-8-12/h3-5,7-8,11,13H,2,6,9H2,1H3/b16-11+.
What are the key properties of ethyl 2-(benzylideneamino)-4-cyanobutanoate?
ethyl 2-(benzylideneamino)-4-cyanobutanoate has a molecular weight of 244.29 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylideneamino)-4-cyanobutanoate is sourced from PubChem (CID 11207281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).