2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate

C20H23N3O2 — CID 89309153

IUPAC2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate
SMILESCCCCN(/C=C/C=C(C#N)C#N)CCOC(=O)Cc1ccccc1
InChIInChI=1S/C20H23N3O2/c1-2-3-11-23(12-7-10-19(16-21)17-22)13-14-25-20(24)15-18-8-5-4-6-9-18/h4-10,12H,2-3,11,13-15H2,1H3/b12-7+
InChIKeyQTNMXYNUMFRBPP-KPKJPENVSA-N
MW337.42 g/mol
LogP3.36
Rot. Bonds10

About 2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate

2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate (PubChem CID 89309153) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate.

Molecular Properties

Compound Name2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate
PubChem CID89309153
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate
SMILESCCCCN(/C=C/C=C(C#N)C#N)CCOC(=O)Cc1ccccc1
InChIInChI=1S/C20H23N3O2/c1-2-3-11-23(12-7-10-19(16-21)17-22)13-14-25-20(24)15-18-8-5-4-6-9-18/h4-10,12H,2-3,11,13-15H2,1H3/b12-7+
InChIKeyQTNMXYNUMFRBPP-KPKJPENVSA-N
XLogP3.36
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.36
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

benzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate
CID 89309179
octyl 2-phenylacetate;oxophosphanium
CID 160645862
octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
CID 54397990
2-(dimethylamino)ethyl 2-phenylacetate;hydrochloride
CID 2930131
bis[2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]ethyl] benzene-1,4-dicarboxylate
CID 89309917
ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 146177722
ethyl 2-phenylacetate;hydrate
CID 141257001
2-pentoxybenzoic acid;pentyl 2-phenylacetate
CID 161192270
butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate
CID 144669957
decyl 2-(4-phenylphenyl)acetate
CID 121280824
octa-2,4-dienyl 2-phenylacetate
CID 175317654
ethyl 2-phenylacetate
CID 7590

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate?
The IUPAC name of 2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate (CID 89309153) is 2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate.
What is the SMILES notation for 2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate?
The canonical SMILES for 2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate is CCCCN(/C=C/C=C(C#N)C#N)CCOC(=O)Cc1ccccc1.
What is the InChIKey of 2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate?
The InChIKey is QTNMXYNUMFRBPP-KPKJPENVSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-2-3-11-23(12-7-10-19(16-21)17-22)13-14-25-20(24)15-18-8-5-4-6-9-18/h4-10,12H,2-3,11,13-15H2,1H3/b12-7+.
What are the key properties of 2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate?
2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate has a molecular weight of 337.42 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate is sourced from PubChem (CID 89309153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).