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

C19H16Cl3N3O2 — CID 55663147

IUPAC(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C19H16Cl3N3O2/c20-14-2-1-3-15(21)13(14)5-7-18(26)24-12-4-6-17(16(22)10-12)25-9-8-23-19(27)11-25/h1-7,10H,8-9,11H2,(H,23,27)(H,24,26)/b7-5+
InChIKeySDSGWFWNPPZEDS-FNORWQNLSA-N
MW424.72 g/mol
LogP4.23
Rot. Bonds4

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

(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide (PubChem CID 55663147) has the molecular formula C19H16Cl3N3O2 and a molecular weight of 424.72 g/mol. Its IUPAC name is (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide
PubChem CID55663147
Molecular FormulaC19H16Cl3N3O2
Molecular Weight424.72 g/mol
Exact Mass423.03
IUPAC Name(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C19H16Cl3N3O2/c20-14-2-1-3-15(21)13(14)5-7-18(26)24-12-4-6-17(16(22)10-12)25-9-8-23-19(27)11-25/h1-7,10H,8-9,11H2,(H,23,27)(H,24,26)/b7-5+
InChIKeySDSGWFWNPPZEDS-FNORWQNLSA-N
XLogP4.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.72
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-[3-chloro-4-(3-oxopiperazin-1-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55710568
(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,4-dimethylphenyl)prop-2-enamide
CID 46467837
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
(E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 46461930
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55661860
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46468044
2-benzoyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 60510122
N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 55763705
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 46467787
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 46435266

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide (CID 55663147) is (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1c(Cl)cccc1Cl)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1.
What is the InChIKey of (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide?
The InChIKey is SDSGWFWNPPZEDS-FNORWQNLSA-N. The full InChI is InChI=1S/C19H16Cl3N3O2/c20-14-2-1-3-15(21)13(14)5-7-18(26)24-12-4-6-17(16(22)10-12)25-9-8-23-19(27)11-25/h1-7,10H,8-9,11H2,(H,23,27)(H,24,26)/b7-5+.
What are the key properties of (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide?
(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide has a molecular weight of 424.72 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 55663147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).