2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

C17H22N2O5 — CID 3960178

IUPAC2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
SMILESCCOCCCNC(=O)C(C#N)=Cc1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C17H22N2O5/c1-4-24-7-5-6-19-17(21)13(11-18)8-12-9-14(22-2)16(20)15(10-12)23-3/h8-10,20H,4-7H2,1-3H3,(H,19,21)
InChIKeyDDLMURNWTMNBDG-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.86
Rot. Bonds9

About 2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 3960178) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
PubChem CID3960178
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
SMILESCCOCCCNC(=O)C(C#N)=Cc1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C17H22N2O5/c1-4-24-7-5-6-19-17(21)13(11-18)8-12-9-14(22-2)16(20)15(10-12)23-3/h8-10,20H,4-7H2,1-3H3,(H,19,21)
InChIKeyDDLMURNWTMNBDG-UHFFFAOYSA-N
XLogP1.86
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 2424677
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
(E)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2343298
(E)-2-cyano-N-(3-ethoxypropyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35746272
4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 2094543
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 18289297
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 2688829
(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 7911900
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2713691
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 124669994
(Z)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2427174
(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481121

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide (CID 3960178) is 2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide is CCOCCCNC(=O)C(C#N)=Cc1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is DDLMURNWTMNBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-4-24-7-5-6-19-17(21)13(11-18)8-12-9-14(22-2)16(20)15(10-12)23-3/h8-10,20H,4-7H2,1-3H3,(H,19,21).
What are the key properties of 2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide?
2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 334.37 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3960178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).