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

C23H30N4O5 — CID 46260416

IUPACethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(N3CCN(c4ccc(OC)cc4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C23H30N4O5/c1-3-32-23(30)27-10-8-16(9-11-27)24-19-20(22(29)21(19)28)26-14-12-25(13-15-26)17-4-6-18(31-2)7-5-17/h4-7,16,24H,3,8-15H2,1-2H3
InChIKeyGMXMKNACHPBDMN-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.65
Rot. Bonds6

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

ethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (PubChem CID 46260416) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
PubChem CID46260416
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Nameethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(N3CCN(c4ccc(OC)cc4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C23H30N4O5/c1-3-32-23(30)27-10-8-16(9-11-27)24-19-20(22(29)21(19)28)26-14-12-25(13-15-26)17-4-6-18(31-2)7-5-17/h4-7,16,24H,3,8-15H2,1-2H3
InChIKeyGMXMKNACHPBDMN-UHFFFAOYSA-N
XLogP1.65
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260353
ethyl 4-[[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260396
ethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 92720645
ethyl 4-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
CID 2846531
ethyl 4-[2-[(4-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate
CID 25010865
ethyl 4-[[2-[(2S)-2-ethylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 92720641
ethyl 4-[[2-(2-ethylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260369
ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
CID 29214380
ethyl 4-[[2-[2-(4-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531181
ethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate
CID 51129464
ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 98220237
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (CID 46260416) is ethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2c(N3CCN(c4ccc(OC)cc4)CC3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is GMXMKNACHPBDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-3-32-23(30)27-10-8-16(9-11-27)24-19-20(22(29)21(19)28)26-14-12-25(13-15-26)17-4-6-18(31-2)7-5-17/h4-7,16,24H,3,8-15H2,1-2H3.
What are the key properties of ethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 46260416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).