(1E)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one

C16H26N2O2 — CID 98364412

IUPAC(1E)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)/C=C1/NCCN/C1=C/C(=O)C(C)(C)C
InChIInChI=1S/C16H26N2O2/c1-15(2,3)13(19)9-11-12(18-8-7-17-11)10-14(20)16(4,5)6/h9-10,17-18H,7-8H2,1-6H3/b11-9+,12-10+
InChIKeyBPCHZBRAPCMQSF-WGDLNXRISA-N
MW278.40 g/mol
LogP2.18
Rot. Bonds2

About (1E)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one

(1E)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one (PubChem CID 98364412) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (1E)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name(1E)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one
PubChem CID98364412
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name(1E)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)/C=C1/NCCN/C1=C/C(=O)C(C)(C)C
InChIInChI=1S/C16H26N2O2/c1-15(2,3)13(19)9-11-12(18-8-7-17-11)10-14(20)16(4,5)6/h9-10,17-18H,7-8H2,1-6H3/b11-9+,12-10+
InChIKeyBPCHZBRAPCMQSF-WGDLNXRISA-N
XLogP2.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1E)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one?
The IUPAC name of (1E)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one (CID 98364412) is (1E)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one.
What is the SMILES notation for (1E)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one?
The canonical SMILES for (1E)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)/C=C1/NCCN/C1=C/C(=O)C(C)(C)C.
What is the InChIKey of (1E)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one?
The InChIKey is BPCHZBRAPCMQSF-WGDLNXRISA-N. The full InChI is InChI=1S/C16H26N2O2/c1-15(2,3)13(19)9-11-12(18-8-7-17-11)10-14(20)16(4,5)6/h9-10,17-18H,7-8H2,1-6H3/b11-9+,12-10+.
What are the key properties of (1E)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one?
(1E)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one has a molecular weight of 278.40 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 98364412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).