(E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide

C20H19Cl2N3O2 — CID 46461930

IUPAC(E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C20H19Cl2N3O2/c21-17-2-1-3-18(22)16(17)8-9-19(26)24-12-14-4-6-15(7-5-14)25-11-10-23-20(27)13-25/h1-9H,10-13H2,(H,23,27)(H,24,26)/b9-8+
InChIKeyZUXNRLSSOFIRBO-CMDGGOBGSA-N
MW404.30 g/mol
LogP3.26
Rot. Bonds5

About (E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide

(E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 46461930) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is (E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide
PubChem CID46461930
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Name(E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C20H19Cl2N3O2/c21-17-2-1-3-18(22)16(17)8-9-19(26)24-12-14-4-6-15(7-5-14)25-11-10-23-20(27)13-25/h1-9H,10-13H2,(H,23,27)(H,24,26)/b9-8+
InChIKeyZUXNRLSSOFIRBO-CMDGGOBGSA-N
XLogP3.26
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 8589365
(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide
CID 55663147
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47047182
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 46443063
1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 49160499
1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38285248
(E)-3-(2,6-dichlorophenyl)-N-[[4-(methoxymethyl)phenyl]methyl]prop-2-enamide
CID 46424777
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 55681416
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110961657
(2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
CID 95766756

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide (CID 46461930) is (E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1c(Cl)cccc1Cl)NCc1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of (E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is ZUXNRLSSOFIRBO-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c21-17-2-1-3-18(22)16(17)8-9-19(26)24-12-14-4-6-15(7-5-14)25-11-10-23-20(27)13-25/h1-9H,10-13H2,(H,23,27)(H,24,26)/b9-8+.
What are the key properties of (E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide?
(E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 404.30 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 46461930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).