(3Z)-1-acetyl-3-[(2Z)-2,3-diamino-4,4-dimethylhexa-2,5-dienylidene]piperazine-2,5-dione

C14H20N4O3 — CID 89371656

IUPAC(3Z)-1-acetyl-3-[(2Z)-2,3-diamino-4,4-dimethylhexa-2,5-dienylidene]piperazine-2,5-dione
SMILESC=CC(C)(C)/C(N)=C(N)\C=C1/NC(=O)CN(C(C)=O)C1=O
InChIInChI=1S/C14H20N4O3/c1-5-14(3,4)12(16)9(15)6-10-13(21)18(8(2)19)7-11(20)17-10/h5-6H,1,7,15-16H2,2-4H3,(H,17,20)/b10-6-,12-9-
InChIKeyGXPFYAHXIDGNHY-LQBUGXQISA-N
MW292.34 g/mol
LogP-0.28
Rot. Bonds3

About (3Z)-1-acetyl-3-[(2Z)-2,3-diamino-4,4-dimethylhexa-2,5-dienylidene]piperazine-2,5-dione

(3Z)-1-acetyl-3-[(2Z)-2,3-diamino-4,4-dimethylhexa-2,5-dienylidene]piperazine-2,5-dione (PubChem CID 89371656) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is (3Z)-1-acetyl-3-[(2Z)-2,3-diamino-4,4-dimethylhexa-2,5-dienylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z)-1-acetyl-3-[(2Z)-2,3-diamino-4,4-dimethylhexa-2,5-dienylidene]piperazine-2,5-dione
PubChem CID89371656
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name(3Z)-1-acetyl-3-[(2Z)-2,3-diamino-4,4-dimethylhexa-2,5-dienylidene]piperazine-2,5-dione
SMILESC=CC(C)(C)/C(N)=C(N)\C=C1/NC(=O)CN(C(C)=O)C1=O
InChIInChI=1S/C14H20N4O3/c1-5-14(3,4)12(16)9(15)6-10-13(21)18(8(2)19)7-11(20)17-10/h5-6H,1,7,15-16H2,2-4H3,(H,17,20)/b10-6-,12-9-
InChIKeyGXPFYAHXIDGNHY-LQBUGXQISA-N
XLogP-0.28
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-acetyl-3-[(2Z)-2,3-diamino-4,4-dimethylhexa-2,5-dienylidene]piperazine-2,5-dione?
The IUPAC name of (3Z)-1-acetyl-3-[(2Z)-2,3-diamino-4,4-dimethylhexa-2,5-dienylidene]piperazine-2,5-dione (CID 89371656) is (3Z)-1-acetyl-3-[(2Z)-2,3-diamino-4,4-dimethylhexa-2,5-dienylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z)-1-acetyl-3-[(2Z)-2,3-diamino-4,4-dimethylhexa-2,5-dienylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z)-1-acetyl-3-[(2Z)-2,3-diamino-4,4-dimethylhexa-2,5-dienylidene]piperazine-2,5-dione is C=CC(C)(C)/C(N)=C(N)\C=C1/NC(=O)CN(C(C)=O)C1=O.
What is the InChIKey of (3Z)-1-acetyl-3-[(2Z)-2,3-diamino-4,4-dimethylhexa-2,5-dienylidene]piperazine-2,5-dione?
The InChIKey is GXPFYAHXIDGNHY-LQBUGXQISA-N. The full InChI is InChI=1S/C14H20N4O3/c1-5-14(3,4)12(16)9(15)6-10-13(21)18(8(2)19)7-11(20)17-10/h5-6H,1,7,15-16H2,2-4H3,(H,17,20)/b10-6-,12-9-.
What are the key properties of (3Z)-1-acetyl-3-[(2Z)-2,3-diamino-4,4-dimethylhexa-2,5-dienylidene]piperazine-2,5-dione?
(3Z)-1-acetyl-3-[(2Z)-2,3-diamino-4,4-dimethylhexa-2,5-dienylidene]piperazine-2,5-dione has a molecular weight of 292.34 g/mol, XLogP of -0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-acetyl-3-[(2Z)-2,3-diamino-4,4-dimethylhexa-2,5-dienylidene]piperazine-2,5-dione is sourced from PubChem (CID 89371656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).