ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate

C17H30N4O4 — CID 108944536

IUPACethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC(=O)N2CCN(CC)CC2)CC1
InChIInChI=1S/C17H30N4O4/c1-3-19-9-11-20(12-10-19)16(23)13-15(22)18-14-5-7-21(8-6-14)17(24)25-4-2/h14H,3-13H2,1-2H3,(H,18,22)
InChIKeyIHSIBRCWLVNFOT-UHFFFAOYSA-N
MW354.45 g/mol
LogP0.28
Rot. Bonds5

About ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate

ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate (PubChem CID 108944536) has the molecular formula C17H30N4O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate
PubChem CID108944536
Molecular FormulaC17H30N4O4
Molecular Weight354.45 g/mol
Exact Mass354.23
IUPAC Nameethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC(=O)N2CCN(CC)CC2)CC1
InChIInChI=1S/C17H30N4O4/c1-3-19-9-11-20(12-10-19)16(23)13-15(22)18-14-5-7-21(8-6-14)17(24)25-4-2/h14H,3-13H2,1-2H3,(H,18,22)
InChIKeyIHSIBRCWLVNFOT-UHFFFAOYSA-N
XLogP0.28
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(cyclopropylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108941022
ethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108942733
ethyl 4-[(3-oxo-3-piperidin-1-ylpropanoyl)amino]piperidine-1-carboxylate
CID 108942361
ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 109017486
ethyl 4-[[1-(4-ethylpiperazine-1-carbonyl)cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 108974118
ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873
ethyl 4-[3-(cyclopropylamino)-3-oxopropyl]piperazine-1-carboxylate
CID 51077572
ethyl 4-[[N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111060379
ethyl 4-[[(3Z)-3-amino-3-hydroxyiminopropanoyl]amino]piperidine-1-carboxylate
CID 43333243
ethyl 4-(3,3-dimethylbutanoylamino)piperidine-1-carboxylate
CID 110756025
ethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111070462
ethyl 4-(ethylcarbamoylamino)piperidine-1-carboxylate
CID 47103610

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate (CID 108944536) is ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CC(=O)N2CCN(CC)CC2)CC1.
What is the InChIKey of ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The InChIKey is IHSIBRCWLVNFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O4/c1-3-19-9-11-20(12-10-19)16(23)13-15(22)18-14-5-7-21(8-6-14)17(24)25-4-2/h14H,3-13H2,1-2H3,(H,18,22).
What are the key properties of ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108944536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).