(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide

C21H20ClN3O2 — CID 9116101

IUPAC(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C21H20ClN3O2/c1-2-25(15-20(26)24-14-18-7-10-19(22)11-8-18)21(27)12-9-16-3-5-17(13-23)6-4-16/h3-12H,2,14-15H2,1H3,(H,24,26)/b12-9+
InChIKeyNICZODYBAJWBBL-FMIVXFBMSA-N
MW381.86 g/mol
LogP3.39
Rot. Bonds7

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

(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide (PubChem CID 9116101) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide
PubChem CID9116101
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C21H20ClN3O2/c1-2-25(15-20(26)24-14-18-7-10-19(22)11-8-18)21(27)12-9-16-3-5-17(13-23)6-4-16/h3-12H,2,14-15H2,1H3,(H,24,26)/b12-9+
InChIKeyNICZODYBAJWBBL-FMIVXFBMSA-N
XLogP3.39
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.39
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

N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
CID 4780869
(E)-3-(2-chloro-6-fluorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide
CID 16563281
3-(3-chlorophenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]prop-2-enamide
CID 55343844
2-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]acetamide
CID 46587399
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 54979370
(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 18198226
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 102603704
(E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55618491
N-[(4-chlorophenyl)methyl]-N',N'-diethylpropanediamide
CID 108946721
2-(4-cyanophenyl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 62404901
3-(4-cyanophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 61233426
1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile
CID 159267878

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide?
The IUPAC name of (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide (CID 9116101) is (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide is CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1ccc(C#N)cc1.
What is the InChIKey of (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide?
The InChIKey is NICZODYBAJWBBL-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-2-25(15-20(26)24-14-18-7-10-19(22)11-8-18)21(27)12-9-16-3-5-17(13-23)6-4-16/h3-12H,2,14-15H2,1H3,(H,24,26)/b12-9+.
What are the key properties of (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide?
(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-(4-cyanophenyl)-N-ethylprop-2-enamide has a molecular weight of 381.86 g/mol, XLogP of 3.39, 7 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]-3-(4-cyanophenyl)-N-ethylprop-2-enamide is sourced from PubChem (CID 9116101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).