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

C21H26N2O4 — CID 20873690

IUPACethyl 1-[2-[2-(3-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCCc3cccc(C)c3)c(=O)c2=O)CC1
InChIInChI=1S/C21H26N2O4/c1-3-27-21(26)16-8-11-23(12-9-16)18-17(19(24)20(18)25)22-10-7-15-6-4-5-14(2)13-15/h4-6,13,16,22H,3,7-12H2,1-2H3
InChIKeyZMEJXBWPNMJKKM-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.03
Rot. Bonds7

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

ethyl 1-[2-[2-(3-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 20873690) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 1-[2-[2-(3-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(3-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID20873690
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameethyl 1-[2-[2-(3-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCCc3cccc(C)c3)c(=O)c2=O)CC1
InChIInChI=1S/C21H26N2O4/c1-3-27-21(26)16-8-11-23(12-9-16)18-17(19(24)20(18)25)22-10-7-15-6-4-5-14(2)13-15/h4-6,13,16,22H,3,7-12H2,1-2H3
InChIKeyZMEJXBWPNMJKKM-UHFFFAOYSA-N
XLogP2.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[2-[2-(3-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(3-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (CID 20873690) is ethyl 1-[2-[2-(3-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(3-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(3-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(NCCc3cccc(C)c3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 1-[2-[2-(3-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is ZMEJXBWPNMJKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-27-21(26)16-8-11-23(12-9-16)18-17(19(24)20(18)25)22-10-7-15-6-4-5-14(2)13-15/h4-6,13,16,22H,3,7-12H2,1-2H3.
What are the key properties of ethyl 1-[2-[2-(3-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[2-[2-(3-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(3-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 20873690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).