2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-prop-2-enylacetamide

C20H21Cl2N3O3 — CID 87561077

IUPAC2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-prop-2-enylacetamide
SMILESC#CCN1C(=O)CN(C(Cl)Cc2ccc(Cl)cc2)C(=O)C1CC(=O)NCC=C
InChIInChI=1S/C20H21Cl2N3O3/c1-3-9-23-18(26)12-16-20(28)25(13-19(27)24(16)10-4-2)17(22)11-14-5-7-15(21)8-6-14/h2-3,5-8,16-17H,1,9-13H2,(H,23,26)
InChIKeyIDAVLHUEJXNSNF-UHFFFAOYSA-N
MW422.31 g/mol
LogP1.81
Rot. Bonds8

About 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-prop-2-enylacetamide

2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-prop-2-enylacetamide (PubChem CID 87561077) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-prop-2-enylacetamide
PubChem CID87561077
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC Name2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-prop-2-enylacetamide
SMILESC#CCN1C(=O)CN(C(Cl)Cc2ccc(Cl)cc2)C(=O)C1CC(=O)NCC=C
InChIInChI=1S/C20H21Cl2N3O3/c1-3-9-23-18(26)12-16-20(28)25(13-19(27)24(16)10-4-2)17(22)11-14-5-7-15(21)8-6-14/h2-3,5-8,16-17H,1,9-13H2,(H,23,26)
InChIKeyIDAVLHUEJXNSNF-UHFFFAOYSA-N
XLogP1.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-prop-2-enylacetamide (CID 87561077) is 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-prop-2-enylacetamide is C#CCN1C(=O)CN(C(Cl)Cc2ccc(Cl)cc2)C(=O)C1CC(=O)NCC=C.
What is the InChIKey of 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-prop-2-enylacetamide?
The InChIKey is IDAVLHUEJXNSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c1-3-9-23-18(26)12-16-20(28)25(13-19(27)24(16)10-4-2)17(22)11-14-5-7-15(21)8-6-14/h2-3,5-8,16-17H,1,9-13H2,(H,23,26).
What are the key properties of 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-prop-2-enylacetamide?
2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-prop-2-enylacetamide has a molecular weight of 422.31 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 87561077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).