ethyl 1-[3,4-dioxo-2-[[4-(propylcarbamoyl)phenyl]methylamino]cyclobuten-1-yl]piperidine-4-carboxylate

C23H29N3O5 — CID 3235674

IUPACethyl 1-[3,4-dioxo-2-[[4-(propylcarbamoyl)phenyl]methylamino]cyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCCNC(=O)c1ccc(CNc2c(N3CCC(C(=O)OCC)CC3)c(=O)c2=O)cc1
InChIInChI=1S/C23H29N3O5/c1-3-11-24-22(29)16-7-5-15(6-8-16)14-25-18-19(21(28)20(18)27)26-12-9-17(10-13-26)23(30)31-4-2/h5-8,17,25H,3-4,9-14H2,1-2H3,(H,24,29)
InChIKeyUSNRNLXUSJJASJ-UHFFFAOYSA-N
MW427.50 g/mol
LogP1.81
Rot. Bonds9

About ethyl 1-[3,4-dioxo-2-[[4-(propylcarbamoyl)phenyl]methylamino]cyclobuten-1-yl]piperidine-4-carboxylate

ethyl 1-[3,4-dioxo-2-[[4-(propylcarbamoyl)phenyl]methylamino]cyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 3235674) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 1-[3,4-dioxo-2-[[4-(propylcarbamoyl)phenyl]methylamino]cyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3,4-dioxo-2-[[4-(propylcarbamoyl)phenyl]methylamino]cyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID3235674
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Nameethyl 1-[3,4-dioxo-2-[[4-(propylcarbamoyl)phenyl]methylamino]cyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCCNC(=O)c1ccc(CNc2c(N3CCC(C(=O)OCC)CC3)c(=O)c2=O)cc1
InChIInChI=1S/C23H29N3O5/c1-3-11-24-22(29)16-7-5-15(6-8-16)14-25-18-19(21(28)20(18)27)26-12-9-17(10-13-26)23(30)31-4-2/h5-8,17,25H,3-4,9-14H2,1-2H3,(H,24,29)
InChIKeyUSNRNLXUSJJASJ-UHFFFAOYSA-N
XLogP1.81
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.81
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 1-[3,4-dioxo-2-[[4-(propylcarbamoyl)phenyl]methylamino]cyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3,4-dioxo-2-[[4-(propylcarbamoyl)phenyl]methylamino]cyclobuten-1-yl]piperidine-4-carboxylate (CID 3235674) is ethyl 1-[3,4-dioxo-2-[[4-(propylcarbamoyl)phenyl]methylamino]cyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3,4-dioxo-2-[[4-(propylcarbamoyl)phenyl]methylamino]cyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3,4-dioxo-2-[[4-(propylcarbamoyl)phenyl]methylamino]cyclobuten-1-yl]piperidine-4-carboxylate is CCCNC(=O)c1ccc(CNc2c(N3CCC(C(=O)OCC)CC3)c(=O)c2=O)cc1.
What is the InChIKey of ethyl 1-[3,4-dioxo-2-[[4-(propylcarbamoyl)phenyl]methylamino]cyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is USNRNLXUSJJASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-3-11-24-22(29)16-7-5-15(6-8-16)14-25-18-19(21(28)20(18)27)26-12-9-17(10-13-26)23(30)31-4-2/h5-8,17,25H,3-4,9-14H2,1-2H3,(H,24,29).
What are the key properties of ethyl 1-[3,4-dioxo-2-[[4-(propylcarbamoyl)phenyl]methylamino]cyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[3,4-dioxo-2-[[4-(propylcarbamoyl)phenyl]methylamino]cyclobuten-1-yl]piperidine-4-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3,4-dioxo-2-[[4-(propylcarbamoyl)phenyl]methylamino]cyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 3235674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).