benzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate

C17H17N3O2 — CID 89309179

IUPACbenzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate
SMILESCCN(/C=C/C=C(C#N)C#N)CC(=O)OCc1ccccc1
InChIInChI=1S/C17H17N3O2/c1-2-20(10-6-9-16(11-18)12-19)13-17(21)22-14-15-7-4-3-5-8-15/h3-10H,2,13-14H2,1H3/b10-6+
InChIKeyWJVGYMJWJDDQLT-UXBLZVDNSA-N
MW295.34 g/mol
LogP2.54
Rot. Bonds7

About benzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate

benzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate (PubChem CID 89309179) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is benzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate
PubChem CID89309179
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Namebenzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate
SMILESCCN(/C=C/C=C(C#N)C#N)CC(=O)OCc1ccccc1
InChIInChI=1S/C17H17N3O2/c1-2-20(10-6-9-16(11-18)12-19)13-17(21)22-14-15-7-4-3-5-8-15/h3-10H,2,13-14H2,1H3/b10-6+
InChIKeyWJVGYMJWJDDQLT-UXBLZVDNSA-N
XLogP2.54
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate
CID 89309153
benzyl 2-cyanoacetate
CID 560818
benzyl 2-[but-3-enyl(ethyl)amino]acetate
CID 178116001
benzyl propanoate;hydrochloride
CID 140986165
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
benzyl 3-cyanopropanoate
CID 14568318
benzyl 2-chloroacetate
CID 8786
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-amino-3-cyanopropanoate
CID 77260012
ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate
CID 54285299
ethyl 2-[benzyl(cyanomethyl)amino]acetate
CID 78977806
nona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
CID 162228453

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate?
The IUPAC name of benzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate (CID 89309179) is benzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate.
What is the SMILES notation for benzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate?
The canonical SMILES for benzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate is CCN(/C=C/C=C(C#N)C#N)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate?
The InChIKey is WJVGYMJWJDDQLT-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-2-20(10-6-9-16(11-18)12-19)13-17(21)22-14-15-7-4-3-5-8-15/h3-10H,2,13-14H2,1H3/b10-6+.
What are the key properties of benzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate?
benzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate has a molecular weight of 295.34 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate is sourced from PubChem (CID 89309179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).