(E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide

C16H20N2O4 — CID 7912301

IUPAC(E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1cc(OC)cc(OC)c1
InChIInChI=1S/C16H20N2O4/c1-20-6-4-5-18-16(19)13(11-17)7-12-8-14(21-2)10-15(9-12)22-3/h7-10H,4-6H2,1-3H3,(H,18,19)/b13-7+
InChIKeyHFGTXRASNHDJEG-NTUHNPAUSA-N
MW304.35 g/mol
LogP1.76
Rot. Bonds8

About (E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide

(E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 7912301) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
PubChem CID7912301
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1cc(OC)cc(OC)c1
InChIInChI=1S/C16H20N2O4/c1-20-6-4-5-18-16(19)13(11-17)7-12-8-14(21-2)10-15(9-12)22-3/h7-10H,4-6H2,1-3H3,(H,18,19)/b13-7+
InChIKeyHFGTXRASNHDJEG-NTUHNPAUSA-N
XLogP1.76
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214670
2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide
CID 4549023
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 2688829
(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214109
(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6292148
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354
3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 3749505
(Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2362129
(E)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2343298
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 124669994
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6180782
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214107

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide (CID 7912301) is (E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C/c1cc(OC)cc(OC)c1.
What is the InChIKey of (E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is HFGTXRASNHDJEG-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-20-6-4-5-18-16(19)13(11-17)7-12-8-14(21-2)10-15(9-12)22-3/h7-10H,4-6H2,1-3H3,(H,18,19)/b13-7+.
What are the key properties of (E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide?
(E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 304.35 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 7912301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).