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

C16H26N2O2 — CID 778181

IUPAC(1Z)-1-[(3Z)-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-HWAYABPNSA-N
MW278.40 g/mol
LogP2.18
Rot. Bonds2

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

(1Z)-1-[(3Z)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one (PubChem CID 778181) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (1Z)-1-[(3Z)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name(1Z)-1-[(3Z)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one
PubChem CID778181
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name(1Z)-1-[(3Z)-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-HWAYABPNSA-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'}

Analyze (1Z)-1-[(3Z)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

Piperazinone, 3-(3,3-dimethyl-2-oxobutylidene)-
CID 398005
(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one
CID 6260042
4,5-Bis(ethylamino)cyclohexa-3,5-diene-1,2-dione
CID 18981330
1-[3-(3,3-Dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one
CID 4033699
(1Z)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one
CID 5405565
3-(3,3-Dimethyl-2-oxobutylidene)-2-piperazinone
CID 5471000
5-[2-[(5,5-Dimethyl-4-oxohex-2-en-2-yl)amino]ethylamino]-2,2-dimethylhex-4-en-3-one
CID 14970448
(E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]propylamino]-2,2-dimethylhex-4-en-3-one
CID 15899507
(1E)-1-[(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one
CID 98364412
(E)-5-[2-[[(E)-5,5-dimethyl-4-oxohex-2-en-2-yl]amino]ethylamino]-2,2-dimethylhex-4-en-3-one
CID 101429926

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(3Z)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one?
The IUPAC name of (1Z)-1-[(3Z)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one (CID 778181) is (1Z)-1-[(3Z)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one.
What is the SMILES notation for (1Z)-1-[(3Z)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one?
The canonical SMILES for (1Z)-1-[(3Z)-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 (1Z)-1-[(3Z)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one?
The InChIKey is BPCHZBRAPCMQSF-HWAYABPNSA-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 (1Z)-1-[(3Z)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one?
(1Z)-1-[(3Z)-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 (1Z)-1-[(3Z)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-ylidene]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 778181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).