1,4-ditert-butyl-3-methylidenepiperazin-2-one

C13H24N2O — CID 90134200

IUPAC1,4-ditert-butyl-3-methylidenepiperazin-2-one
SMILESC=C1C(=O)N(C(C)(C)C)CCN1C(C)(C)C
InChIInChI=1S/C13H24N2O/c1-10-11(16)15(13(5,6)7)9-8-14(10)12(2,3)4/h1,8-9H2,2-7H3
InChIKeyZQFBLSWIJANGOR-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.24
Rot. Bonds

About 1,4-ditert-butyl-3-methylidenepiperazin-2-one

1,4-ditert-butyl-3-methylidenepiperazin-2-one (PubChem CID 90134200) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 1,4-ditert-butyl-3-methylidenepiperazin-2-one.

Molecular Properties

Compound Name1,4-ditert-butyl-3-methylidenepiperazin-2-one
PubChem CID90134200
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name1,4-ditert-butyl-3-methylidenepiperazin-2-one
SMILESC=C1C(=O)N(C(C)(C)C)CCN1C(C)(C)C
InChIInChI=1S/C13H24N2O/c1-10-11(16)15(13(5,6)7)9-8-14(10)12(2,3)4/h1,8-9H2,2-7H3
InChIKeyZQFBLSWIJANGOR-UHFFFAOYSA-N
XLogP2.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-3-methylidenepiperazin-2-one?
The IUPAC name of 1,4-ditert-butyl-3-methylidenepiperazin-2-one (CID 90134200) is 1,4-ditert-butyl-3-methylidenepiperazin-2-one.
What is the SMILES notation for 1,4-ditert-butyl-3-methylidenepiperazin-2-one?
The canonical SMILES for 1,4-ditert-butyl-3-methylidenepiperazin-2-one is C=C1C(=O)N(C(C)(C)C)CCN1C(C)(C)C.
What is the InChIKey of 1,4-ditert-butyl-3-methylidenepiperazin-2-one?
The InChIKey is ZQFBLSWIJANGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-10-11(16)15(13(5,6)7)9-8-14(10)12(2,3)4/h1,8-9H2,2-7H3.
What are the key properties of 1,4-ditert-butyl-3-methylidenepiperazin-2-one?
1,4-ditert-butyl-3-methylidenepiperazin-2-one has a molecular weight of 224.35 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-3-methylidenepiperazin-2-one is sourced from PubChem (CID 90134200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).