(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

C20H20N2O5 — CID 5328777

IUPAC(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)cc1OC
InChIInChI=1S/C20H20N2O5/c1-26-18-6-4-13(11-19(18)27-2)7-8-22-20(25)15(12-21)9-14-3-5-16(23)17(24)10-14/h3-6,9-11,23-24H,7-8H2,1-2H3,(H,22,25)/b15-9+
InChIKeySPPRJVVDZRWCNP-OQLLNIDSSA-N
MW368.39 g/mol
LogP2.38
Rot. Bonds7

About (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 5328777) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
PubChem CID5328777
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)cc1OC
InChIInChI=1S/C20H20N2O5/c1-26-18-6-4-13(11-19(18)27-2)7-8-22-20(25)15(12-21)9-14-3-5-16(23)17(24)10-14/h3-6,9-11,23-24H,7-8H2,1-2H3,(H,22,25)/b15-9+
InChIKeySPPRJVVDZRWCNP-OQLLNIDSSA-N
XLogP2.38
TPSA111.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

CID 1548943
CID 1548943
CID 1548942
CID 1548942
CID 107982
CID 107982
CID 2998
CID 2998
CID 5311093
CID 5311093
CID 6449767
CID 6449767
CID 9994897
CID 9994897
CID 168836
CID 168836
CID 5280537
CID 5280537
CID 1042026
CID 1042026
CID 25245053
CID 25245053
CID 5321825
CID 5321825

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (CID 5328777) is (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)cc1OC.
What is the InChIKey of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is SPPRJVVDZRWCNP-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-26-18-6-4-13(11-19(18)27-2)7-8-22-20(25)15(12-21)9-14-3-5-16(23)17(24)10-14/h3-6,9-11,23-24H,7-8H2,1-2H3,(H,22,25)/b15-9+.
What are the key properties of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 368.39 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 5328777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).