3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide

C16H20N2O3 — CID 75616904

IUPAC3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)C=Cc1ccc(OCC#N)c(OC)c1
InChIInChI=1S/C16H20N2O3/c1-4-18(5-2)16(19)9-7-13-6-8-14(21-11-10-17)15(12-13)20-3/h6-9,12H,4-5,11H2,1-3H3
InChIKeyXYNITHXEKLSALO-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.48
Rot. Bonds7

About 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide

3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide (PubChem CID 75616904) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide.

Molecular Properties

Compound Name3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
PubChem CID75616904
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)C=Cc1ccc(OCC#N)c(OC)c1
InChIInChI=1S/C16H20N2O3/c1-4-18(5-2)16(19)9-7-13-6-8-14(21-11-10-17)15(12-13)20-3/h6-9,12H,4-5,11H2,1-3H3
InChIKeyXYNITHXEKLSALO-UHFFFAOYSA-N
XLogP2.48
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 26534654
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821090
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
2-[2-methoxy-4-[(E)-3-(1-methylcyclopropyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 8827378
(Z)-N,N-bis(2-cyanoethyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 97435242
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-methylbutan-2-yl)prop-2-enamide
CID 2668646
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 34330794
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6214329
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
CID 9480698
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide?
The IUPAC name of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide (CID 75616904) is 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide.
What is the SMILES notation for 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide?
The canonical SMILES for 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide is CCN(CC)C(=O)C=Cc1ccc(OCC#N)c(OC)c1.
What is the InChIKey of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide?
The InChIKey is XYNITHXEKLSALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-18(5-2)16(19)9-7-13-6-8-14(21-11-10-17)15(12-13)20-3/h6-9,12H,4-5,11H2,1-3H3.
What are the key properties of 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide?
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide has a molecular weight of 288.35 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide is sourced from PubChem (CID 75616904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).