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

C19H32N4O4 — CID 3235628

IUPACethyl 4-[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCCCN(CC)CCNc1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O
InChIInChI=1S/C19H32N4O4/c1-4-7-9-21(5-2)10-8-20-15-16(18(25)17(15)24)22-11-13-23(14-12-22)19(26)27-6-3/h20H,4-14H2,1-3H3
InChIKeyFDLMAQOWHDMLEL-UHFFFAOYSA-N
MW380.49 g/mol
LogP1.10
Rot. Bonds10

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

ethyl 4-[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 3235628) has the molecular formula C19H32N4O4 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl 4-[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID3235628
Molecular FormulaC19H32N4O4
Molecular Weight380.49 g/mol
Exact Mass380.24
IUPAC Nameethyl 4-[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCCCN(CC)CCNc1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O
InChIInChI=1S/C19H32N4O4/c1-4-7-9-21(5-2)10-8-20-15-16(18(25)17(15)24)22-11-13-23(14-12-22)19(26)27-6-3/h20H,4-14H2,1-3H3
InChIKeyFDLMAQOWHDMLEL-UHFFFAOYSA-N
XLogP1.10
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.10
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-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 3235628) is ethyl 4-[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CCCCN(CC)CCNc1c(N2CCN(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]piperazine-1-carboxylate?
The InChIKey is FDLMAQOWHDMLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4/c1-4-7-9-21(5-2)10-8-20-15-16(18(25)17(15)24)22-11-13-23(14-12-22)19(26)27-6-3/h20H,4-14H2,1-3H3.
What are the key properties of ethyl 4-[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[2-[2-[butyl(ethyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 1.10, 10 rotatable bonds, 1 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]piperazine-1-carboxylate is sourced from PubChem (CID 3235628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).