tert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate

C20H33N5O4 — CID 111169000

IUPACtert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
SMILESCCN(CCN/C(=N\C)N1CCN(C(=O)c2ccco2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N5O4/c1-6-23(19(27)29-20(2,3)4)10-9-22-18(21-5)25-13-11-24(12-14-25)17(26)16-8-7-15-28-16/h7-8,15H,6,9-14H2,1-5H3,(H,21,22)
InChIKeyLCYQNWCIYHBGPT-UHFFFAOYSA-N
MW407.52 g/mol
LogP1.87
Rot. Bonds5

About tert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate

tert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate (PubChem CID 111169000) has the molecular formula C20H33N5O4 and a molecular weight of 407.52 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
PubChem CID111169000
Molecular FormulaC20H33N5O4
Molecular Weight407.52 g/mol
Exact Mass407.25
IUPAC Nametert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
SMILESCCN(CCN/C(=N\C)N1CCN(C(=O)c2ccco2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N5O4/c1-6-23(19(27)29-20(2,3)4)10-9-22-18(21-5)25-13-11-24(12-14-25)17(26)16-8-7-15-28-16/h7-8,15H,6,9-14H2,1-5H3,(H,21,22)
InChIKeyLCYQNWCIYHBGPT-UHFFFAOYSA-N
XLogP1.87
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate (CID 111169000) is tert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate is CCN(CCN/C(=N\C)N1CCN(C(=O)c2ccco2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate?
The InChIKey is LCYQNWCIYHBGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O4/c1-6-23(19(27)29-20(2,3)4)10-9-22-18(21-5)25-13-11-24(12-14-25)17(26)16-8-7-15-28-16/h7-8,15H,6,9-14H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate?
tert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate has a molecular weight of 407.52 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111169000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).