tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;hydroiodide

C10H21IN4O2 — CID 18946323

IUPACtert-butyl 4-carbamimidoylpiperazine-1-carboxylate;hydroiodide
SMILESI.[H]/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C10H20N4O2.HI/c1-10(2,3)16-9(15)14-6-4-13(5-7-14)8(11)12;/h4-7H2,1-3H3,(H3,11,12);1H
InChIKeyVMANSKNZNWDUNH-UHFFFAOYSA-N
MW356.21 g/mol
LogP1.05
Rot. Bonds

About tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;hydroiodide

tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;hydroiodide (PubChem CID 18946323) has the molecular formula C10H21IN4O2 and a molecular weight of 356.21 g/mol. Its IUPAC name is tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-carbamimidoylpiperazine-1-carboxylate;hydroiodide
PubChem CID18946323
Molecular FormulaC10H21IN4O2
Molecular Weight356.21 g/mol
Exact Mass356.07
IUPAC Nametert-butyl 4-carbamimidoylpiperazine-1-carboxylate;hydroiodide
SMILESI.[H]/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C10H20N4O2.HI/c1-10(2,3)16-9(15)14-6-4-13(5-7-14)8(11)12;/h4-7H2,1-3H3,(H3,11,12);1H
InChIKeyVMANSKNZNWDUNH-UHFFFAOYSA-N
XLogP1.05
TPSA82.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;hydroiodide (CID 18946323) is tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;hydroiodide is I.[H]/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;hydroiodide?
The InChIKey is VMANSKNZNWDUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2.HI/c1-10(2,3)16-9(15)14-6-4-13(5-7-14)8(11)12;/h4-7H2,1-3H3,(H3,11,12);1H.
What are the key properties of tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;hydroiodide?
tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;hydroiodide has a molecular weight of 356.21 g/mol, XLogP of 1.05, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-carbamimidoylpiperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 18946323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).