ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate

C24H31N3O4 — CID 20880696

IUPACethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(N3CCN(c4cccc(C)c4C)CC3)c(=O)c2=O)C1
InChIInChI=1S/C24H31N3O4/c1-4-31-24(30)18-8-6-10-27(15-18)21-20(22(28)23(21)29)26-13-11-25(12-14-26)19-9-5-7-16(2)17(19)3/h5,7,9,18H,4,6,8,10-15H2,1-3H3
InChIKeyXXBARRVGXLEPMG-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.01
Rot. Bonds5

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

ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 20880696) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID20880696
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nameethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(N3CCN(c4cccc(C)c4C)CC3)c(=O)c2=O)C1
InChIInChI=1S/C24H31N3O4/c1-4-31-24(30)18-8-6-10-27(15-18)21-20(22(28)23(21)29)26-13-11-25(12-14-26)19-9-5-7-16(2)17(19)3/h5,7,9,18H,4,6,8,10-15H2,1-3H3
InChIKeyXXBARRVGXLEPMG-UHFFFAOYSA-N
XLogP2.01
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.01
H-Bond Donors ≤ 50
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-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (CID 20880696) is ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(N3CCN(c4cccc(C)c4C)CC3)c(=O)c2=O)C1.
What is the InChIKey of ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is XXBARRVGXLEPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-4-31-24(30)18-8-6-10-27(15-18)21-20(22(28)23(21)29)26-13-11-25(12-14-26)19-9-5-7-16(2)17(19)3/h5,7,9,18H,4,6,8,10-15H2,1-3H3.
What are the key properties of ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 20880696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).