ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate

C14H16N2O2 — CID 125499734

IUPACethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O2/c1-4-18-14(17)13(10-16(2)3)12-7-5-6-11(8-12)9-15/h5-8,10H,4H2,1-3H3/b13-10+
InChIKeyHSCGGYRAILCEIG-JLHYYAGUSA-N
MW244.29 g/mol
LogP2.02
Rot. Bonds4

About ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate

ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 125499734) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate
PubChem CID125499734
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Nameethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O2/c1-4-18-14(17)13(10-16(2)3)12-7-5-6-11(8-12)9-15/h5-8,10H,4H2,1-3H3/b13-10+
InChIKeyHSCGGYRAILCEIG-JLHYYAGUSA-N
XLogP2.02
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
lithium;ethyl 4-(3-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049785
ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate
CID 129246974
ethyl 3-(3-cyanophenyl)but-2-enoate
CID 54537836
3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile
CID 90058455
propyl 3-cyanobenzoate
CID 43389575
3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-N-propylbenzamide
CID 47356566
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
3-(3-aminopentanoyl)benzonitrile
CID 81463391
ethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate
CID 72537730
3-cyano-N-[2-(ethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61149660
3-cyano-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 24697009

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate (CID 125499734) is ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate is CCOC(=O)/C(=C/N(C)C)c1cccc(C#N)c1.
What is the InChIKey of ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is HSCGGYRAILCEIG-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-4-18-14(17)13(10-16(2)3)12-7-5-6-11(8-12)9-15/h5-8,10H,4H2,1-3H3/b13-10+.
What are the key properties of ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate?
ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 125499734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).