ethyl 4-[[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate

C20H34N4O4 — CID 5309739

IUPACethyl 4-[[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCCCN(CC)CCNc1c(NC2CCN(C(=O)OCC)CC2)c(=O)c1=O
InChIInChI=1S/C20H34N4O4/c1-4-7-11-23(5-2)14-10-21-16-17(19(26)18(16)25)22-15-8-12-24(13-9-15)20(27)28-6-3/h15,21-22H,4-14H2,1-3H3
InChIKeyOPXOUVOHLKODDW-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.85
Rot. Bonds11

About ethyl 4-[[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (PubChem CID 5309739) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is ethyl 4-[[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
PubChem CID5309739
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Nameethyl 4-[[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCCCN(CC)CCNc1c(NC2CCN(C(=O)OCC)CC2)c(=O)c1=O
InChIInChI=1S/C20H34N4O4/c1-4-7-11-23(5-2)14-10-21-16-17(19(26)18(16)25)22-15-8-12-24(13-9-15)20(27)28-6-3/h15,21-22H,4-14H2,1-3H3
InChIKeyOPXOUVOHLKODDW-UHFFFAOYSA-N
XLogP1.85
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.85
H-Bond Donors ≤ 52
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-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (CID 5309739) is ethyl 4-[[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is CCCCN(CC)CCNc1c(NC2CCN(C(=O)OCC)CC2)c(=O)c1=O.
What is the InChIKey of ethyl 4-[[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is OPXOUVOHLKODDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-4-7-11-23(5-2)14-10-21-16-17(19(26)18(16)25)22-15-8-12-24(13-9-15)20(27)28-6-3/h15,21-22H,4-14H2,1-3H3.
What are the key properties of ethyl 4-[[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 1.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 5309739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).