tert-butyl 4-(N'-methylcarbamimidoyl)piperazine-1-carboxylate

C11H22N4O2 — CID 83719919

IUPACtert-butyl 4-(N'-methylcarbamimidoyl)piperazine-1-carboxylate
SMILESC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H22N4O2/c1-11(2,3)17-10(16)15-7-5-14(6-8-15)9(12)13-4/h5-8H2,1-4H3,(H2,12,13)
InChIKeyUYCVMUMZLNUIJU-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.48
Rot. Bonds

About tert-butyl 4-(N'-methylcarbamimidoyl)piperazine-1-carboxylate

tert-butyl 4-(N'-methylcarbamimidoyl)piperazine-1-carboxylate (PubChem CID 83719919) has the molecular formula C11H22N4O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl 4-(N'-methylcarbamimidoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(N'-methylcarbamimidoyl)piperazine-1-carboxylate
PubChem CID83719919
Molecular FormulaC11H22N4O2
Molecular Weight242.32 g/mol
Exact Mass242.17
IUPAC Nametert-butyl 4-(N'-methylcarbamimidoyl)piperazine-1-carboxylate
SMILESC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H22N4O2/c1-11(2,3)17-10(16)15-7-5-14(6-8-15)9(12)13-4/h5-8H2,1-4H3,(H2,12,13)
InChIKeyUYCVMUMZLNUIJU-UHFFFAOYSA-N
XLogP0.48
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(N'-methylcarbamimidoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(N'-methylcarbamimidoyl)piperazine-1-carboxylate (CID 83719919) is tert-butyl 4-(N'-methylcarbamimidoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(N'-methylcarbamimidoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(N'-methylcarbamimidoyl)piperazine-1-carboxylate is C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(N'-methylcarbamimidoyl)piperazine-1-carboxylate?
The InChIKey is UYCVMUMZLNUIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2/c1-11(2,3)17-10(16)15-7-5-14(6-8-15)9(12)13-4/h5-8H2,1-4H3,(H2,12,13).
What are the key properties of tert-butyl 4-(N'-methylcarbamimidoyl)piperazine-1-carboxylate?
tert-butyl 4-(N'-methylcarbamimidoyl)piperazine-1-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(N'-methylcarbamimidoyl)piperazine-1-carboxylate is sourced from PubChem (CID 83719919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).