N-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]but-2-enamide

C16H21NO4 — CID 71383843

IUPACN-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]but-2-enamide
SMILESCC=CC(=O)NCCc1cc(OC)c(OC)cc1C(C)=O
InChIInChI=1S/C16H21NO4/c1-5-6-16(19)17-8-7-12-9-14(20-3)15(21-4)10-13(12)11(2)18/h5-6,9-10H,7-8H2,1-4H3,(H,17,19)
InChIKeyDKLRGOAOMFYCTR-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.14
Rot. Bonds7

About N-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]but-2-enamide

N-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]but-2-enamide (PubChem CID 71383843) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]but-2-enamide.

Molecular Properties

Compound NameN-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]but-2-enamide
PubChem CID71383843
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC NameN-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]but-2-enamide
SMILESCC=CC(=O)NCCc1cc(OC)c(OC)cc1C(C)=O
InChIInChI=1S/C16H21NO4/c1-5-6-16(19)17-8-7-12-9-14(20-3)15(21-4)10-13(12)11(2)18/h5-6,9-10H,7-8H2,1-4H3,(H,17,19)
InChIKeyDKLRGOAOMFYCTR-UHFFFAOYSA-N
XLogP2.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2-acetyl-5-hydroxy-4-methoxyphenyl)ethyl]carbamate
CID 167345934
N-[2-[4,5-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]phenyl]ethyl]acetamide
CID 14361386
(E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26993496
2-[2-(but-2-enoylamino)ethyl]benzoic acid
CID 77022980
tert-butyl N-[2-[2-acetyl-4-methoxy-5-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]carbamate
CID 167346069
N-[2-(2-ethenyl-4,5-dimethoxyphenyl)ethyl]acetamide
CID 15381971
N-[2-[2-[3-[3-(dimethylamino)phenyl]prop-2-enoyl]-4,5-dimethoxyphenyl]ethyl]acetamide
CID 3723231
1-methyl-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 115169404
(E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(furan-2-yl)prop-2-enamide
CID 27447138
(E)-3-(3-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 11324381
N-[2-[4,5-dimethoxy-2-[(E)-3-oxoprop-1-enyl]phenyl]ethyl]prop-2-enamide
CID 11323718
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]but-2-enamide?
The IUPAC name of N-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]but-2-enamide (CID 71383843) is N-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]but-2-enamide.
What is the SMILES notation for N-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]but-2-enamide?
The canonical SMILES for N-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]but-2-enamide is CC=CC(=O)NCCc1cc(OC)c(OC)cc1C(C)=O.
What is the InChIKey of N-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]but-2-enamide?
The InChIKey is DKLRGOAOMFYCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-6-16(19)17-8-7-12-9-14(20-3)15(21-4)10-13(12)11(2)18/h5-6,9-10H,7-8H2,1-4H3,(H,17,19).
What are the key properties of N-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]but-2-enamide?
N-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]but-2-enamide has a molecular weight of 291.35 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]but-2-enamide is sourced from PubChem (CID 71383843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).