(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide

C18H16N2O3 — CID 5328773

IUPAC(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H16N2O3/c19-12-15(10-14-6-7-16(21)17(22)11-14)18(23)20-9-8-13-4-2-1-3-5-13/h1-7,10-11,21-22H,8-9H2,(H,20,23)/b15-10+
InChIKeyZZQHNBGRWRQWFI-XNTDXEJSSA-N
MW308.34 g/mol
LogP2.36
Rot. Bonds5

About (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide

(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide (PubChem CID 5328773) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide
PubChem CID5328773
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H16N2O3/c19-12-15(10-14-6-7-16(21)17(22)11-14)18(23)20-9-8-13-4-2-1-3-5-13/h1-7,10-11,21-22H,8-9H2,(H,20,23)/b15-10+
InChIKeyZZQHNBGRWRQWFI-XNTDXEJSSA-N
XLogP2.36
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dopexamine
CID 55483
Paprazine
CID 5372945
N-Caffeoyltyramine
CID 9994897
N-Acetyldopamine
CID 100526
Feruloyltyramine
CID 5280537
N-trans-Cinnamoyltyramine
CID 5315911
Bis-ferulamidobutane
CID 5321825
AG-490
CID 5328779
N-Caffeoyldopamine
CID 10171904
N-Arachidonoyl dopamine
CID 5282105
Kukoamine A
CID 5318865
N-cis-Feruloyl tyramine
CID 6440659

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide (CID 5328773) is (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide is N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCc1ccccc1.
What is the InChIKey of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is ZZQHNBGRWRQWFI-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H16N2O3/c19-12-15(10-14-6-7-16(21)17(22)11-14)18(23)20-9-8-13-4-2-1-3-5-13/h1-7,10-11,21-22H,8-9H2,(H,20,23)/b15-10+.
What are the key properties of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide?
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 308.34 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 5328773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).