(5Z)-5-[(4-benzylpiperazin-4-ium-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

C23H25N4O3+ — CID 8990410

IUPAC(5Z)-5-[(4-benzylpiperazin-4-ium-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C/N2CC[NH+](Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C23H24N4O3/c1-17-7-5-6-10-20(17)27-22(29)19(21(28)24-23(27)30)16-26-13-11-25(12-14-26)15-18-8-3-2-4-9-18/h2-10,16H,11-15H2,1H3,(H,24,28,30)/p+1/b19-16-
InChIKeyCNCFCOYLXVUVKE-MNDPQUGUSA-O
MW405.48 g/mol
LogP0.86
Rot. Bonds4

About (5Z)-5-[(4-benzylpiperazin-4-ium-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(4-benzylpiperazin-4-ium-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 8990410) has the molecular formula C23H25N4O3+ and a molecular weight of 405.48 g/mol. Its IUPAC name is (5Z)-5-[(4-benzylpiperazin-4-ium-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(4-benzylpiperazin-4-ium-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID8990410
Molecular FormulaC23H25N4O3+
Molecular Weight405.48 g/mol
Exact Mass405.19
IUPAC Name(5Z)-5-[(4-benzylpiperazin-4-ium-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C/N2CC[NH+](Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C23H24N4O3/c1-17-7-5-6-10-20(17)27-22(29)19(21(28)24-23(27)30)16-26-13-11-25(12-14-26)15-18-8-3-2-4-9-18/h2-10,16H,11-15H2,1H3,(H,24,28,30)/p+1/b19-16-
InChIKeyCNCFCOYLXVUVKE-MNDPQUGUSA-O
XLogP0.86
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 50.86
H-Bond Donors ≤ 52
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 (5Z)-5-[(4-benzylpiperazin-4-ium-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(4-benzylpiperazin-4-ium-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 8990410) is (5Z)-5-[(4-benzylpiperazin-4-ium-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(4-benzylpiperazin-4-ium-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(4-benzylpiperazin-4-ium-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccccc1N1C(=O)NC(=O)/C(=C/N2CC[NH+](Cc3ccccc3)CC2)C1=O.
What is the InChIKey of (5Z)-5-[(4-benzylpiperazin-4-ium-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is CNCFCOYLXVUVKE-MNDPQUGUSA-O. The full InChI is InChI=1S/C23H24N4O3/c1-17-7-5-6-10-20(17)27-22(29)19(21(28)24-23(27)30)16-26-13-11-25(12-14-26)15-18-8-3-2-4-9-18/h2-10,16H,11-15H2,1H3,(H,24,28,30)/p+1/b19-16-.
What are the key properties of (5Z)-5-[(4-benzylpiperazin-4-ium-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(4-benzylpiperazin-4-ium-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 405.48 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-benzylpiperazin-4-ium-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 8990410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).