N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide

C20H22N2O3 — CID 134062147

IUPACN-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCCOc2cccc(C)c2)cc1
InChIInChI=1S/C20H22N2O3/c1-15-4-3-5-18(14-15)25-13-12-22-19(23)11-8-16-6-9-17(10-7-16)20(24)21-2/h3-11,14H,12-13H2,1-2H3,(H,21,24)(H,22,23)/b11-8+
InChIKeyYRKUAXDAUFTIMR-DHZHZOJOSA-N
MW338.41 g/mol
LogP2.56
Rot. Bonds7

About N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide

N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide (PubChem CID 134062147) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide
PubChem CID134062147
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC NameN-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCCOc2cccc(C)c2)cc1
InChIInChI=1S/C20H22N2O3/c1-15-4-3-5-18(14-15)25-13-12-22-19(23)11-8-16-6-9-17(10-7-16)20(24)21-2/h3-11,14H,12-13H2,1-2H3,(H,21,24)(H,22,23)/b11-8+
InChIKeyYRKUAXDAUFTIMR-DHZHZOJOSA-N
XLogP2.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-N-[3-(3-methylphenoxy)propyl]prop-2-enamide
CID 27039844
4-[(E)-3-[3-(2-methoxyethoxy)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134035141
methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate
CID 26903189
N-[2-(3-carbamimidoylphenoxy)ethyl]-3-(4-carbamimidoylphenyl)prop-2-enamide
CID 73411479
(E)-3-(2-methoxy-5-methylphenyl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 9224174
(E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 18206351
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
(E)-N-[2-(3-fluorophenoxy)ethyl]-3-phenylprop-2-enamide
CID 35103917
4-(bromomethyl)-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 102851528
N-[2-(3-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 27859219
(E)-3-(3-methoxyphenyl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 7761266
(E)-N-[2-(3-methoxyphenoxy)ethyl]-3-pyridin-4-ylprop-2-enamide
CID 39620882

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide (CID 134062147) is N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide is CNC(=O)c1ccc(/C=C/C(=O)NCCOc2cccc(C)c2)cc1.
What is the InChIKey of N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is YRKUAXDAUFTIMR-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-15-4-3-5-18(14-15)25-13-12-22-19(23)11-8-16-6-9-17(10-7-16)20(24)21-2/h3-11,14H,12-13H2,1-2H3,(H,21,24)(H,22,23)/b11-8+.
What are the key properties of N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide?
N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 338.41 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 134062147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).