ethyl 4-[2-[2-(dimethylamino)ethyl-ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

C17H28N4O4 — CID 46260467

IUPACethyl 4-[2-[2-(dimethylamino)ethyl-ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(N(CC)CCN(C)C)c(=O)c2=O)CC1
InChIInChI=1S/C17H28N4O4/c1-5-19(8-7-18(3)4)13-14(16(23)15(13)22)20-9-11-21(12-10-20)17(24)25-6-2/h5-12H2,1-4H3
InChIKeyDYVCGTFIZJHTQW-UHFFFAOYSA-N
MW352.44 g/mol
LogP-0.05
Rot. Bonds7

About ethyl 4-[2-[2-(dimethylamino)ethyl-ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

ethyl 4-[2-[2-(dimethylamino)ethyl-ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 46260467) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is ethyl 4-[2-[2-(dimethylamino)ethyl-ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(dimethylamino)ethyl-ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID46260467
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Nameethyl 4-[2-[2-(dimethylamino)ethyl-ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(N(CC)CCN(C)C)c(=O)c2=O)CC1
InChIInChI=1S/C17H28N4O4/c1-5-19(8-7-18(3)4)13-14(16(23)15(13)22)20-9-11-21(12-10-20)17(24)25-6-2/h5-12H2,1-4H3
InChIKeyDYVCGTFIZJHTQW-UHFFFAOYSA-N
XLogP-0.05
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(dimethylamino)ethyl-ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(dimethylamino)ethyl-ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 46260467) is ethyl 4-[2-[2-(dimethylamino)ethyl-ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(dimethylamino)ethyl-ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(dimethylamino)ethyl-ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(N(CC)CCN(C)C)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[2-[2-(dimethylamino)ethyl-ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is DYVCGTFIZJHTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-5-19(8-7-18(3)4)13-14(16(23)15(13)22)20-9-11-21(12-10-20)17(24)25-6-2/h5-12H2,1-4H3.
What are the key properties of ethyl 4-[2-[2-(dimethylamino)ethyl-ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[2-[2-(dimethylamino)ethyl-ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 352.44 g/mol, XLogP of -0.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(dimethylamino)ethyl-ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 46260467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).