(3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione

C18H23N3O4 — CID 21308867

IUPAC(3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N/C(=C\c2ccc(OCCCN(C)C)cc2)C1=O
InChIInChI=1S/C18H23N3O4/c1-13(22)21-12-17(23)19-16(18(21)24)11-14-5-7-15(8-6-14)25-10-4-9-20(2)3/h5-8,11H,4,9-10,12H2,1-3H3,(H,19,23)/b16-11-
InChIKeyZGCOOOXYAZOEGX-WJDWOHSUSA-N
MW345.40 g/mol
LogP0.86
Rot. Bonds6

About (3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione

(3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione (PubChem CID 21308867) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione
PubChem CID21308867
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N/C(=C\c2ccc(OCCCN(C)C)cc2)C1=O
InChIInChI=1S/C18H23N3O4/c1-13(22)21-12-17(23)19-16(18(21)24)11-14-5-7-15(8-6-14)25-10-4-9-20(2)3/h5-8,11H,4,9-10,12H2,1-3H3,(H,19,23)/b16-11-
InChIKeyZGCOOOXYAZOEGX-WJDWOHSUSA-N
XLogP0.86
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione (CID 21308867) is (3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione is CC(=O)N1CC(=O)N/C(=C\c2ccc(OCCCN(C)C)cc2)C1=O.
What is the InChIKey of (3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione?
The InChIKey is ZGCOOOXYAZOEGX-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-13(22)21-12-17(23)19-16(18(21)24)11-14-5-7-15(8-6-14)25-10-4-9-20(2)3/h5-8,11H,4,9-10,12H2,1-3H3,(H,19,23)/b16-11-.
What are the key properties of (3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione?
(3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 345.40 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 21308867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).