5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C17H26N5O4+ — CID 7461706

IUPAC5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/CC[NH+]2CCN(C(C)=O)CC2)C1=O
InChIInChI=1S/C17H25N5O4/c1-4-6-22-16(25)14(15(24)19-17(22)26)12(2)18-5-7-20-8-10-21(11-9-20)13(3)23/h4,14H,1,5-11H2,2-3H3,(H,19,24,26)/p+1/b18-12+
InChIKeyFJNIGWNHMRCRDR-LDADJPATSA-O
MW364.43 g/mol
LogP-1.93
Rot. Bonds6

About 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 7461706) has the molecular formula C17H26N5O4+ and a molecular weight of 364.43 g/mol. Its IUPAC name is 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID7461706
Molecular FormulaC17H26N5O4+
Molecular Weight364.43 g/mol
Exact Mass364.20
IUPAC Name5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/CC[NH+]2CCN(C(C)=O)CC2)C1=O
InChIInChI=1S/C17H25N5O4/c1-4-6-22-16(25)14(15(24)19-17(22)26)12(2)18-5-7-20-8-10-21(11-9-20)13(3)23/h4,14H,1,5-11H2,2-3H3,(H,19,24,26)/p+1/b18-12+
InChIKeyFJNIGWNHMRCRDR-LDADJPATSA-O
XLogP-1.93
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 7461706) is 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)C(/C(C)=N/CC[NH+]2CCN(C(C)=O)CC2)C1=O.
What is the InChIKey of 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is FJNIGWNHMRCRDR-LDADJPATSA-O. The full InChI is InChI=1S/C17H25N5O4/c1-4-6-22-16(25)14(15(24)19-17(22)26)12(2)18-5-7-20-8-10-21(11-9-20)13(3)23/h4,14H,1,5-11H2,2-3H3,(H,19,24,26)/p+1/b18-12+.
What are the key properties of 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 364.43 g/mol, XLogP of -1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).