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

C17H17NO3 — CID 11391937

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccccc1
InChIInChI=1S/C17H17NO3/c19-15-8-6-14(12-16(15)20)7-9-17(21)18-11-10-13-4-2-1-3-5-13/h1-9,12,19-20H,10-11H2,(H,18,21)/b9-7+
InChIKeyQOWABIXYAFJMQE-VQHVLOKHSA-N
MW283.33 g/mol
LogP2.47
Rot. Bonds5

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

(E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide (PubChem CID 11391937) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide
PubChem CID11391937
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccccc1
InChIInChI=1S/C17H17NO3/c19-15-8-6-14(12-16(15)20)7-9-17(21)18-11-10-13-4-2-1-3-5-13/h1-9,12,19-20H,10-11H2,(H,18,21)/b9-7+
InChIKeyQOWABIXYAFJMQE-VQHVLOKHSA-N
XLogP2.47
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 9994897
N-Acetyldopamine
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Feruloyltyramine
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N-Oleoyldopamine
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N-trans-Cinnamoyltyramine
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N-Trans-Sinapoyltyramine
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Bis-ferulamidobutane
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AG-490
CID 5328779

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide (CID 11391937) is (E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide is O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccccc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is QOWABIXYAFJMQE-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H17NO3/c19-15-8-6-14(12-16(15)20)7-9-17(21)18-11-10-13-4-2-1-3-5-13/h1-9,12,19-20H,10-11H2,(H,18,21)/b9-7+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 283.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 11391937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).