tert-butyl 3-imino-4-methanimidoyl-2,2-dimethylpiperazine-1-carboxylate

C12H22N4O2 — CID 155135075

IUPACtert-butyl 3-imino-4-methanimidoyl-2,2-dimethylpiperazine-1-carboxylate
SMILES[H]/N=C1\N(/C=N/[H])CCN(C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C12H22N4O2/c1-11(2,3)18-10(17)16-7-6-15(8-13)9(14)12(16,4)5/h8,13-14H,6-7H2,1-5H3/b13-8+,14-9-
InChIKeyCFCHKLZNCLQCKX-MGDWIPCISA-N
MW254.33 g/mol
LogP1.90
Rot. Bonds1

About tert-butyl 3-imino-4-methanimidoyl-2,2-dimethylpiperazine-1-carboxylate

tert-butyl 3-imino-4-methanimidoyl-2,2-dimethylpiperazine-1-carboxylate (PubChem CID 155135075) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 3-imino-4-methanimidoyl-2,2-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-imino-4-methanimidoyl-2,2-dimethylpiperazine-1-carboxylate
PubChem CID155135075
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Nametert-butyl 3-imino-4-methanimidoyl-2,2-dimethylpiperazine-1-carboxylate
SMILES[H]/N=C1\N(/C=N/[H])CCN(C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C12H22N4O2/c1-11(2,3)18-10(17)16-7-6-15(8-13)9(14)12(16,4)5/h8,13-14H,6-7H2,1-5H3/b13-8+,14-9-
InChIKeyCFCHKLZNCLQCKX-MGDWIPCISA-N
XLogP1.90
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-imino-4-methanimidoyl-2,2-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-imino-4-methanimidoyl-2,2-dimethylpiperazine-1-carboxylate (CID 155135075) is tert-butyl 3-imino-4-methanimidoyl-2,2-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-imino-4-methanimidoyl-2,2-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-imino-4-methanimidoyl-2,2-dimethylpiperazine-1-carboxylate is [H]/N=C1\N(/C=N/[H])CCN(C(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of tert-butyl 3-imino-4-methanimidoyl-2,2-dimethylpiperazine-1-carboxylate?
The InChIKey is CFCHKLZNCLQCKX-MGDWIPCISA-N. The full InChI is InChI=1S/C12H22N4O2/c1-11(2,3)18-10(17)16-7-6-15(8-13)9(14)12(16,4)5/h8,13-14H,6-7H2,1-5H3/b13-8+,14-9-.
What are the key properties of tert-butyl 3-imino-4-methanimidoyl-2,2-dimethylpiperazine-1-carboxylate?
tert-butyl 3-imino-4-methanimidoyl-2,2-dimethylpiperazine-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-imino-4-methanimidoyl-2,2-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 155135075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).