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

C23H29N3O4 — CID 5307367

IUPACethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(N3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C23H29N3O4/c1-2-30-23(29)18-8-10-25(11-9-18)19-20(22(28)21(19)27)26-14-12-24(13-15-26)16-17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3
InChIKeyRKPWRCAGCHJAHG-UHFFFAOYSA-N
MW411.50 g/mol
LogP1.38
Rot. Bonds6

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

ethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 5307367) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID5307367
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nameethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(N3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C23H29N3O4/c1-2-30-23(29)18-8-10-25(11-9-18)19-20(22(28)21(19)27)26-14-12-24(13-15-26)16-17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3
InChIKeyRKPWRCAGCHJAHG-UHFFFAOYSA-N
XLogP1.38
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 5308244
Ethyl 1-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-4-carboxylate
CID 3237256
Ethyl 1-(2-{[3-(4-benzylpiperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-4-carboxylate
CID 3243670
Ethyl 1-[3,4-dioxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclobuten-1-yl]piperidine-4-carboxylate
CID 5307567
Ethyl 4-(2-{[2-(4-benzylpiperazin-1-yl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperazine-1-carboxylate
CID 5308043
Ethyl 1-[2-({2-[benzyl(methyl)amino]ethyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-3-carboxylate
CID 5309102
ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 5307509
Ethyl 1-(2-{[(4-fluorophenyl)methyl]amino}-3,4-dioxocyclobut-1-EN-1-YL)piperidine-4-carboxylate
CID 46257945
Ethyl 1-{2-[4-(4-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}piperidine-4-carboxylate
CID 20873677
Ethyl 1-{2-[4-(2-fluorophenyl)piperazin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}piperidine-4-carboxylate
CID 20873681
Ethyl 1-{3,4-dioxo-2-[(3-phenylpropyl)amino]cyclobut-1-en-1-yl}piperidine-4-carboxylate
CID 46257939
Ethyl 4-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 46260482

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (CID 5307367) is ethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(N3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is RKPWRCAGCHJAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-2-30-23(29)18-8-10-25(11-9-18)19-20(22(28)21(19)27)26-14-12-24(13-15-26)16-17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3.
What are the key properties of ethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 5307367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).