2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide

C17H16N2O4 — CID 3976690

IUPAC2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)NCc2ccco2)cc1OC
InChIInChI=1S/C17H16N2O4/c1-21-15-6-5-12(9-16(15)22-2)8-13(10-18)17(20)19-11-14-4-3-7-23-14/h3-9H,11H2,1-2H3,(H,19,20)
InChIKeyDKVWZXFHKZRLEC-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.52
Rot. Bonds6

About 2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide

2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 3976690) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID3976690
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)NCc2ccco2)cc1OC
InChIInChI=1S/C17H16N2O4/c1-21-15-6-5-12(9-16(15)22-2)8-13(10-18)17(20)19-11-14-4-3-7-23-14/h3-9H,11H2,1-2H3,(H,19,20)
InChIKeyDKVWZXFHKZRLEC-UHFFFAOYSA-N
XLogP2.52
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182143
[4-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 4816129
(E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide
CID 39974223
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
CID 17278542
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 19185406
2-cyano-N-(furan-2-ylmethyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 4815927
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 59578693
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 17264600
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 19184550
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate
CID 19179820
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 1117832
(E)-2-cyano-N-(furan-2-ylmethyl)-3-naphthalen-2-ylprop-2-enamide
CID 7480965

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 3976690) is 2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide is COc1ccc(C=C(C#N)C(=O)NCc2ccco2)cc1OC.
What is the InChIKey of 2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is DKVWZXFHKZRLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-21-15-6-5-12(9-16(15)22-2)8-13(10-18)17(20)19-11-14-4-3-7-23-14/h3-9H,11H2,1-2H3,(H,19,20).
What are the key properties of 2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide?
2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 312.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 3976690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).