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

C15H24N4O4 — CID 46374704

IUPACethyl 4-[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NCCN(C)C)c(=O)c2=O)CC1
InChIInChI=1S/C15H24N4O4/c1-4-23-15(22)19-9-7-18(8-10-19)12-11(13(20)14(12)21)16-5-6-17(2)3/h16H,4-10H2,1-3H3
InChIKeyDJBREGJEVZBROL-UHFFFAOYSA-N
MW324.38 g/mol
LogP-0.47
Rot. Bonds6

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

ethyl 4-[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 46374704) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 4-[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID46374704
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Nameethyl 4-[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NCCN(C)C)c(=O)c2=O)CC1
InChIInChI=1S/C15H24N4O4/c1-4-23-15(22)19-9-7-18(8-10-19)12-11(13(20)14(12)21)16-5-6-17(2)3/h16H,4-10H2,1-3H3
InChIKeyDJBREGJEVZBROL-UHFFFAOYSA-N
XLogP-0.47
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
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)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 46374704) is ethyl 4-[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(NCCN(C)C)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is DJBREGJEVZBROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4/c1-4-23-15(22)19-9-7-18(8-10-19)12-11(13(20)14(12)21)16-5-6-17(2)3/h16H,4-10H2,1-3H3.
What are the key properties of ethyl 4-[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 324.38 g/mol, XLogP of -0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 46374704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).