4-tert-butyl-N'-[(E)-2,4,4-trimethyl-3-oxopent-1-enyl]piperazine-1-carboximidamide

C17H32N4O — CID 166824543

IUPAC4-tert-butyl-N'-[(E)-2,4,4-trimethyl-3-oxopent-1-enyl]piperazine-1-carboximidamide
SMILESC/C(=C\N=C(/N)N1CCN(C(C)(C)C)CC1)C(=O)C(C)(C)C
InChIInChI=1S/C17H32N4O/c1-13(14(22)16(2,3)4)12-19-15(18)20-8-10-21(11-9-20)17(5,6)7/h12H,8-11H2,1-7H3,(H2,18,19)/b13-12+
InChIKeyGVUHOSVBOBHNLB-OUKQBFOZSA-N
MW308.47 g/mol
LogP2.24
Rot. Bonds2

About 4-tert-butyl-N'-[(E)-2,4,4-trimethyl-3-oxopent-1-enyl]piperazine-1-carboximidamide

4-tert-butyl-N'-[(E)-2,4,4-trimethyl-3-oxopent-1-enyl]piperazine-1-carboximidamide (PubChem CID 166824543) has the molecular formula C17H32N4O and a molecular weight of 308.47 g/mol. Its IUPAC name is 4-tert-butyl-N'-[(E)-2,4,4-trimethyl-3-oxopent-1-enyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-tert-butyl-N'-[(E)-2,4,4-trimethyl-3-oxopent-1-enyl]piperazine-1-carboximidamide
PubChem CID166824543
Molecular FormulaC17H32N4O
Molecular Weight308.47 g/mol
Exact Mass308.26
IUPAC Name4-tert-butyl-N'-[(E)-2,4,4-trimethyl-3-oxopent-1-enyl]piperazine-1-carboximidamide
SMILESC/C(=C\N=C(/N)N1CCN(C(C)(C)C)CC1)C(=O)C(C)(C)C
InChIInChI=1S/C17H32N4O/c1-13(14(22)16(2,3)4)12-19-15(18)20-8-10-21(11-9-20)17(5,6)7/h12H,8-11H2,1-7H3,(H2,18,19)/b13-12+
InChIKeyGVUHOSVBOBHNLB-OUKQBFOZSA-N
XLogP2.24
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.24
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N'-[(E)-2,4,4-trimethyl-3-oxopent-1-enyl]piperazine-1-carboximidamide?
The IUPAC name of 4-tert-butyl-N'-[(E)-2,4,4-trimethyl-3-oxopent-1-enyl]piperazine-1-carboximidamide (CID 166824543) is 4-tert-butyl-N'-[(E)-2,4,4-trimethyl-3-oxopent-1-enyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-tert-butyl-N'-[(E)-2,4,4-trimethyl-3-oxopent-1-enyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-tert-butyl-N'-[(E)-2,4,4-trimethyl-3-oxopent-1-enyl]piperazine-1-carboximidamide is C/C(=C\N=C(/N)N1CCN(C(C)(C)C)CC1)C(=O)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-N'-[(E)-2,4,4-trimethyl-3-oxopent-1-enyl]piperazine-1-carboximidamide?
The InChIKey is GVUHOSVBOBHNLB-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H32N4O/c1-13(14(22)16(2,3)4)12-19-15(18)20-8-10-21(11-9-20)17(5,6)7/h12H,8-11H2,1-7H3,(H2,18,19)/b13-12+.
What are the key properties of 4-tert-butyl-N'-[(E)-2,4,4-trimethyl-3-oxopent-1-enyl]piperazine-1-carboximidamide?
4-tert-butyl-N'-[(E)-2,4,4-trimethyl-3-oxopent-1-enyl]piperazine-1-carboximidamide has a molecular weight of 308.47 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N'-[(E)-2,4,4-trimethyl-3-oxopent-1-enyl]piperazine-1-carboximidamide is sourced from PubChem (CID 166824543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).