ethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate

C21H34N4O4 — CID 98220251

IUPACethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(NCCCN3CCC[C@H](C)C3)c(=O)c2=O)CC1
InChIInChI=1S/C21H34N4O4/c1-3-29-21(28)25-12-7-16(8-13-25)23-18-17(19(26)20(18)27)22-9-5-11-24-10-4-6-15(2)14-24/h15-16,22-23H,3-14H2,1-2H3/t15-/m0/s1
InChIKeyGMAPOBWEEUQDKA-HNNXBMFYSA-N
MW406.53 g/mol
LogP1.85
Rot. Bonds8

About ethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (PubChem CID 98220251) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
PubChem CID98220251
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Nameethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(NCCCN3CCC[C@H](C)C3)c(=O)c2=O)CC1
InChIInChI=1S/C21H34N4O4/c1-3-29-21(28)25-12-7-16(8-13-25)23-18-17(19(26)20(18)27)22-9-5-11-24-10-4-6-15(2)14-24/h15-16,22-23H,3-14H2,1-2H3/t15-/m0/s1
InChIKeyGMAPOBWEEUQDKA-HNNXBMFYSA-N
XLogP1.85
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[2-[(3R)-3-methylpiperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 92720645
ethyl 4-[[N-ethyl-N'-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328981
ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 129425055
5,5-dimethyl-N-[3-(3-methylpiperidin-1-yl)propyl]hexanamide
CID 86889175
ethyl (3S)-1-[2-[3-(azepan-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 98220031
2,2-dimethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide
CID 94119599
ethyl 1-[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154957
1-heptyl-3-methylpiperidine;methanesulfonic acid
CID 175583555
ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260353
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-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate
CID 46261371

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (CID 98220251) is ethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2c(NCCCN3CCC[C@H](C)C3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is GMAPOBWEEUQDKA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-3-29-21(28)25-12-7-16(8-13-25)23-18-17(19(26)20(18)27)22-9-5-11-24-10-4-6-15(2)14-24/h15-16,22-23H,3-14H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 98220251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).