5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

C21H29N4O4+ — CID 7461811

IUPAC5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\CC[NH+]1CCCCC1)C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C21H28N4O4/c1-3-17(22-11-14-24-12-5-4-6-13-24)18-19(26)23-21(28)25(20(18)27)15-7-9-16(29-2)10-8-15/h7-10,18H,3-6,11-14H2,1-2H3,(H,23,26,28)/p+1/b22-17+
InChIKeyUHFZWWGEOOINPY-OQKWZONESA-O
MW401.49 g/mol
LogP0.81
Rot. Bonds7

About 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7461811) has the molecular formula C21H29N4O4+ and a molecular weight of 401.49 g/mol. Its IUPAC name is 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID7461811
Molecular FormulaC21H29N4O4+
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\CC[NH+]1CCCCC1)C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C21H28N4O4/c1-3-17(22-11-14-24-12-5-4-6-13-24)18-19(26)23-21(28)25(20(18)27)15-7-9-16(29-2)10-8-15/h7-10,18H,3-6,11-14H2,1-2H3,(H,23,26,28)/p+1/b22-17+
InChIKeyUHFZWWGEOOINPY-OQKWZONESA-O
XLogP0.81
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 50.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 7461811) is 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is CC/C(=N\CC[NH+]1CCCCC1)C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is UHFZWWGEOOINPY-OQKWZONESA-O. The full InChI is InChI=1S/C21H28N4O4/c1-3-17(22-11-14-24-12-5-4-6-13-24)18-19(26)23-21(28)25(20(18)27)15-7-9-16(29-2)10-8-15/h7-10,18H,3-6,11-14H2,1-2H3,(H,23,26,28)/p+1/b22-17+.
What are the key properties of 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 401.49 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).