(E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide

C20H19Cl2FN2O2 — CID 16563281

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C20H19Cl2FN2O2/c1-2-25(13-19(26)24-12-14-6-8-15(21)9-7-14)20(27)11-10-16-17(22)4-3-5-18(16)23/h3-11H,2,12-13H2,1H3,(H,24,26)/b11-10+
InChIKeyCRZPTQFCELRRDH-ZHACJKMWSA-N
MW409.29 g/mol
LogP4.31
Rot. Bonds7

About (E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide (PubChem CID 16563281) has the molecular formula C20H19Cl2FN2O2 and a molecular weight of 409.29 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide
PubChem CID16563281
Molecular FormulaC20H19Cl2FN2O2
Molecular Weight409.29 g/mol
Exact Mass408.08
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C20H19Cl2FN2O2/c1-2-25(13-19(26)24-12-14-6-8-15(21)9-7-14)20(27)11-10-16-17(22)4-3-5-18(16)23/h3-11H,2,12-13H2,1H3,(H,24,26)/b11-10+
InChIKeyCRZPTQFCELRRDH-ZHACJKMWSA-N
XLogP4.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide
CID 55343844
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
CID 4780869
(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide
CID 9116101
(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 18198226
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129
(E)-3-(5-bromothiophen-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide
CID 26266116
2-(2-chlorophenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 26266085
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(methylsulfonylmethyl)benzamide
CID 8897183
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-phenylpropanamide
CID 2450018
N-[(4-chlorophenyl)methyl]-N',N'-diethylpropanediamide
CID 108946721
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methoxybenzamide
CID 17426138
3-(2,6-dichlorophenyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 79381969

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide (CID 16563281) is (E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide is CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1c(F)cccc1Cl.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide?
The InChIKey is CRZPTQFCELRRDH-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H19Cl2FN2O2/c1-2-25(13-19(26)24-12-14-6-8-15(21)9-7-14)20(27)11-10-16-17(22)4-3-5-18(16)23/h3-11H,2,12-13H2,1H3,(H,24,26)/b11-10+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide has a molecular weight of 409.29 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 16563281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).