4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide

C20H22N2O3 — CID 110300754

IUPAC4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(C)cc1NC(=O)/C=C/c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C20H22N2O3/c1-14-5-11-18(25-4)17(13-14)21-19(23)12-8-15-6-9-16(10-7-15)20(24)22(2)3/h5-13H,1-4H3,(H,21,23)/b12-8+
InChIKeyQEUHLCDRFOWXBB-XYOKQWHBSA-N
MW338.41 g/mol
LogP3.36
Rot. Bonds5

About 4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide

4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide (PubChem CID 110300754) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
PubChem CID110300754
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(C)cc1NC(=O)/C=C/c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C20H22N2O3/c1-14-5-11-18(25-4)17(13-14)21-19(23)12-8-15-6-9-16(10-7-15)20(24)22(2)3/h5-13H,1-4H3,(H,21,23)/b12-8+
InChIKeyQEUHLCDRFOWXBB-XYOKQWHBSA-N
XLogP3.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate
CID 3402722
4-methoxy-N,N-dimethyl-3-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzamide
CID 60537517
(E)-3-(4-acetamidophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 31252704
(E)-3-(3-amino-4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 39423073
3-(3-chlorophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 887196
(E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 2060872
N,N-dimethyl-4-[(E)-3-(2-methylanilino)-3-oxoprop-1-enyl]benzamide
CID 110300711
(E)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 875420
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9098331
4-methoxy-N,N-dimethyl-3-[[(Z)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide
CID 94630116
3-[3-(5-iodofuran-2-yl)prop-2-enoylamino]-4-methoxy-N,N-dimethylbenzamide
CID 76866550
(E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 94763117

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide (CID 110300754) is 4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide is COc1ccc(C)cc1NC(=O)/C=C/c1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The InChIKey is QEUHLCDRFOWXBB-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-5-11-18(25-4)17(13-14)21-19(23)12-8-15-6-9-16(10-7-15)20(24)22(2)3/h5-13H,1-4H3,(H,21,23)/b12-8+.
What are the key properties of 4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide has a molecular weight of 338.41 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 110300754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).