tert-butyl 4-[2-[[ethylamino-(4-methoxycarbonylpiperidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate

C21H39N5O4 — CID 111253753

IUPACtert-butyl 4-[2-[[ethylamino-(4-methoxycarbonylpiperidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCN1CCN(C(=O)OC(C)(C)C)CC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C21H39N5O4/c1-6-22-19(25-10-7-17(8-11-25)18(27)29-5)23-9-12-24-13-15-26(16-14-24)20(28)30-21(2,3)4/h17H,6-16H2,1-5H3,(H,22,23)
InChIKeyJXYQMKFSDVJSKL-UHFFFAOYSA-N
MW425.57 g/mol
LogP1.39
Rot. Bonds5

About tert-butyl 4-[2-[[ethylamino-(4-methoxycarbonylpiperidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[ethylamino-(4-methoxycarbonylpiperidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate (PubChem CID 111253753) has the molecular formula C21H39N5O4 and a molecular weight of 425.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[[ethylamino-(4-methoxycarbonylpiperidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[ethylamino-(4-methoxycarbonylpiperidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate
PubChem CID111253753
Molecular FormulaC21H39N5O4
Molecular Weight425.57 g/mol
Exact Mass425.30
IUPAC Nametert-butyl 4-[2-[[ethylamino-(4-methoxycarbonylpiperidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCN1CCN(C(=O)OC(C)(C)C)CC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C21H39N5O4/c1-6-22-19(25-10-7-17(8-11-25)18(27)29-5)23-9-12-24-13-15-26(16-14-24)20(28)30-21(2,3)4/h17H,6-16H2,1-5H3,(H,22,23)
InChIKeyJXYQMKFSDVJSKL-UHFFFAOYSA-N
XLogP1.39
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 110956629
methyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252972
methyl 1-[N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255259
methyl 1-[N'-[2-(4-benzylpiperazin-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254809
methyl 1-[N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252975
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N-ethyl-N'-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252144
ethyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157083
methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254748
methyl 1-[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255054
methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254473
methyl 1-[N-ethyl-N'-(2-pyrazol-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255305

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[ethylamino-(4-methoxycarbonylpiperidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[ethylamino-(4-methoxycarbonylpiperidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate (CID 111253753) is tert-butyl 4-[2-[[ethylamino-(4-methoxycarbonylpiperidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[ethylamino-(4-methoxycarbonylpiperidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[ethylamino-(4-methoxycarbonylpiperidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate is CCN/C(=N\CCN1CCN(C(=O)OC(C)(C)C)CC1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of tert-butyl 4-[2-[[ethylamino-(4-methoxycarbonylpiperidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is JXYQMKFSDVJSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O4/c1-6-22-19(25-10-7-17(8-11-25)18(27)29-5)23-9-12-24-13-15-26(16-14-24)20(28)30-21(2,3)4/h17H,6-16H2,1-5H3,(H,22,23).
What are the key properties of tert-butyl 4-[2-[[ethylamino-(4-methoxycarbonylpiperidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[ethylamino-(4-methoxycarbonylpiperidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[ethylamino-(4-methoxycarbonylpiperidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 111253753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).