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

C16H25N3O4 — CID 46260473

IUPACethyl 4-[2-[butyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCCCN(C)c1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O
InChIInChI=1S/C16H25N3O4/c1-4-6-7-17(3)12-13(15(21)14(12)20)18-8-10-19(11-9-18)16(22)23-5-2/h4-11H2,1-3H3
InChIKeyIAKSXYXAWZODCB-UHFFFAOYSA-N
MW323.39 g/mol
LogP0.80
Rot. Bonds6

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

ethyl 4-[2-[butyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 46260473) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 4-[2-[butyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[butyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID46260473
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nameethyl 4-[2-[butyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCCCN(C)c1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O
InChIInChI=1S/C16H25N3O4/c1-4-6-7-17(3)12-13(15(21)14(12)20)18-8-10-19(11-9-18)16(22)23-5-2/h4-11H2,1-3H3
InChIKeyIAKSXYXAWZODCB-UHFFFAOYSA-N
XLogP0.80
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[2-({2-[butyl(ethyl)amino]ethyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate
CID 3235628
Ethyl 4-(2-{[2-(dipropylamino)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperazine-1-carboxylate
CID 3240358
Ethyl 4-{[2-({2-[butyl(ethyl)amino]ethyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}piperidine-1-carboxylate
CID 5309739
Ethyl 4-{2-[(3-isopropoxypropyl)amino]-3,4-dioxocyclobut-1-en-1-yl}piperazine-1-carboxylate
CID 5309961
Ethyl 4-[2-(2-methoxyethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 9550182
Ethyl 4-(2-{[3-(diethylamino)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperazine-1-carboxylate
CID 9550701
Ethyl 4-[2-(butylamino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate
CID 9550910
Ethyl 4-(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)piperazine-1-carboxylate
CID 5308573
Ethyl 4-[[2-[2-(dipropylamino)ethylamino]-3,4-bis(oxidanylidene)cyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 9550915
Ethyl 4-{2-[4-(ethoxycarbonyl)piperazin-1-YL]-3,4-dioxocyclobut-1-EN-1-YL}piperazine-1-carboxylate
CID 16193958
Ethyl 4-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperazine-1-carboxylate
CID 46260488
Ethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 46260453

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[butyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[butyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 46260473) is ethyl 4-[2-[butyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[butyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[butyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CCCCN(C)c1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O.
What is the InChIKey of ethyl 4-[2-[butyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is IAKSXYXAWZODCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-4-6-7-17(3)12-13(15(21)14(12)20)18-8-10-19(11-9-18)16(22)23-5-2/h4-11H2,1-3H3.
What are the key properties of ethyl 4-[2-[butyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[2-[butyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[butyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 46260473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).