5-[[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C19H25N4O3+ — CID 7640873

IUPAC5-[[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC[NH+]1CCN(c2ccccc2C=C2C(=O)N(C)C(=O)N(C)C2=O)CC1
InChIInChI=1S/C19H24N4O3/c1-4-22-9-11-23(12-10-22)16-8-6-5-7-14(16)13-15-17(24)20(2)19(26)21(3)18(15)25/h5-8,13H,4,9-12H2,1-3H3/p+1
InChIKeyPUYGPQKYRHBLEI-UHFFFAOYSA-O
MW357.43 g/mol
LogP-0.15
Rot. Bonds3

About 5-[[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 7640873) has the molecular formula C19H25N4O3+ and a molecular weight of 357.43 g/mol. Its IUPAC name is 5-[[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID7640873
Molecular FormulaC19H25N4O3+
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name5-[[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC[NH+]1CCN(c2ccccc2C=C2C(=O)N(C)C(=O)N(C)C2=O)CC1
InChIInChI=1S/C19H24N4O3/c1-4-22-9-11-23(12-10-22)16-8-6-5-7-14(16)13-15-17(24)20(2)19(26)21(3)18(15)25/h5-8,13H,4,9-12H2,1-3H3/p+1
InChIKeyPUYGPQKYRHBLEI-UHFFFAOYSA-O
XLogP-0.15
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 7640873) is 5-[[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CC[NH+]1CCN(c2ccccc2C=C2C(=O)N(C)C(=O)N(C)C2=O)CC1.
What is the InChIKey of 5-[[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is PUYGPQKYRHBLEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24N4O3/c1-4-22-9-11-23(12-10-22)16-8-6-5-7-14(16)13-15-17(24)20(2)19(26)21(3)18(15)25/h5-8,13H,4,9-12H2,1-3H3/p+1.
What are the key properties of 5-[[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 357.43 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7640873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).