(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide

C22H25ClN2O3 — CID 18198226

IUPAC(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1cc(C)ccc1OC
InChIInChI=1S/C22H25ClN2O3/c1-4-25(15-21(26)24-14-17-6-9-19(23)10-7-17)22(27)12-8-18-13-16(2)5-11-20(18)28-3/h5-13H,4,14-15H2,1-3H3,(H,24,26)/b12-8+
InChIKeyWPAJLZWMNYBTJX-XYOKQWHBSA-N
MW400.91 g/mol
LogP3.84
Rot. Bonds8

About (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide

(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 18198226) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID18198226
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1cc(C)ccc1OC
InChIInChI=1S/C22H25ClN2O3/c1-4-25(15-21(26)24-14-17-6-9-19(23)10-7-17)22(27)12-8-18-13-16(2)5-11-20(18)28-3/h5-13H,4,14-15H2,1-3H3,(H,24,26)/b12-8+
InChIKeyWPAJLZWMNYBTJX-XYOKQWHBSA-N
XLogP3.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.84
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

2-(N-acetyl-2-methoxy-5-methylanilino)-N-[(4-chlorophenyl)methyl]acetamide
CID 113174052
3-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide
CID 55876212
(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide
CID 9116101
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methoxybenzamide
CID 17426138
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(3,4-dimethylphenyl)-N-ethylacetamide
CID 18079819
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012752
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
CID 4780869
(E)-3-(2-methoxy-5-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483464
3-(3-chlorophenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide
CID 55343844
(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 60559301
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 8781214
(E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
CID 35614601

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 18198226) is (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide is CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1cc(C)ccc1OC.
What is the InChIKey of (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is WPAJLZWMNYBTJX-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-4-25(15-21(26)24-14-17-6-9-19(23)10-7-17)22(27)12-8-18-13-16(2)5-11-20(18)28-3/h5-13H,4,14-15H2,1-3H3,(H,24,26)/b12-8+.
What are the key properties of (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 400.91 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 18198226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).