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

C17H14N2O3 — CID 5328779

IUPAC(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+
InChIKeyTUCIOBMMDDOEMM-RIYZIHGNSA-N
MW294.31 g/mol
LogP2.32
Rot. Bonds4

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

(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 5328779) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID5328779
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+
InChIKeyTUCIOBMMDDOEMM-RIYZIHGNSA-N
XLogP2.32
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.32
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 5328779) is (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide is N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is TUCIOBMMDDOEMM-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+.
What are the key properties of (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 294.31 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 5328779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).