3-(3,4-dichlorophenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]prop-2-enamide

C22H20Cl2N2O3 — CID 76869654

IUPAC3-(3,4-dichlorophenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]prop-2-enamide
SMILESCCC1(c2ccc(NC(=O)C=Cc3ccc(Cl)c(Cl)c3)cc2)CCC(=O)NC1=O
InChIInChI=1S/C22H20Cl2N2O3/c1-2-22(12-11-20(28)26-21(22)29)15-5-7-16(8-6-15)25-19(27)10-4-14-3-9-17(23)18(24)13-14/h3-10,13H,2,11-12H2,1H3,(H,25,27)(H,26,28,29)
InChIKeyLFKKHTWMQSKZIH-UHFFFAOYSA-N
MW431.32 g/mol
LogP4.73
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]prop-2-enamide

3-(3,4-dichlorophenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]prop-2-enamide (PubChem CID 76869654) has the molecular formula C22H20Cl2N2O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]prop-2-enamide
PubChem CID76869654
Molecular FormulaC22H20Cl2N2O3
Molecular Weight431.32 g/mol
Exact Mass430.09
IUPAC Name3-(3,4-dichlorophenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]prop-2-enamide
SMILESCCC1(c2ccc(NC(=O)C=Cc3ccc(Cl)c(Cl)c3)cc2)CCC(=O)NC1=O
InChIInChI=1S/C22H20Cl2N2O3/c1-2-22(12-11-20(28)26-21(22)29)15-5-7-16(8-6-15)25-19(27)10-4-14-3-9-17(23)18(24)13-14/h3-10,13H,2,11-12H2,1H3,(H,25,27)(H,26,28,29)
InChIKeyLFKKHTWMQSKZIH-UHFFFAOYSA-N
XLogP4.73
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-[(3R)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]benzamide
CID 41025293
N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-3,4-dimethylbenzamide
CID 94533339
dimethyl (E)-2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)anilino]but-2-enedioate
CID 168566996
4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 8503699
ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152115
3-(3,4-dichlorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 3485585
(E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide
CID 108760689
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
3-(2,4-dimethylphenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]propanamide
CID 60570734
(E)-3-(3,4-dichlorophenyl)-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9219752
N-(5-acetamido-2-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 75842434
N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-2-(4-pyrazol-1-ylphenyl)acetamide
CID 60570752

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]prop-2-enamide (CID 76869654) is 3-(3,4-dichlorophenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]prop-2-enamide is CCC1(c2ccc(NC(=O)C=Cc3ccc(Cl)c(Cl)c3)cc2)CCC(=O)NC1=O.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]prop-2-enamide?
The InChIKey is LFKKHTWMQSKZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3/c1-2-22(12-11-20(28)26-21(22)29)15-5-7-16(8-6-15)25-19(27)10-4-14-3-9-17(23)18(24)13-14/h3-10,13H,2,11-12H2,1H3,(H,25,27)(H,26,28,29).
What are the key properties of 3-(3,4-dichlorophenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]prop-2-enamide?
3-(3,4-dichlorophenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]prop-2-enamide has a molecular weight of 431.32 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 76869654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).