5-[C-ethyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione

C21H28N4O3 — CID 7474354

IUPAC5-[C-ethyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\CCCN1CCCCC1)C1C(=O)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C21H28N4O3/c1-2-17(22-12-9-15-24-13-7-4-8-14-24)18-19(26)23-21(28)25(20(18)27)16-10-5-3-6-11-16/h3,5-6,10-11,18H,2,4,7-9,12-15H2,1H3,(H,23,26,28)/b22-17+
InChIKeyKVKMJZZPGVAEPG-OQKWZONESA-N
MW384.48 g/mol
LogP2.61
Rot. Bonds7

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

5-[C-ethyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 7474354) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-[C-ethyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[C-ethyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID7474354
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name5-[C-ethyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\CCCN1CCCCC1)C1C(=O)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C21H28N4O3/c1-2-17(22-12-9-15-24-13-7-4-8-14-24)18-19(26)23-21(28)25(20(18)27)16-10-5-3-6-11-16/h3,5-6,10-11,18H,2,4,7-9,12-15H2,1H3,(H,23,26,28)/b22-17+
InChIKeyKVKMJZZPGVAEPG-OQKWZONESA-N
XLogP2.61
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-piperidin-1-ylpropyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[C-ethyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 7474354) is 5-[C-ethyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[C-ethyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[C-ethyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione is CC/C(=N\CCCN1CCCCC1)C1C(=O)NC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 5-[C-ethyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is KVKMJZZPGVAEPG-OQKWZONESA-N. The full InChI is InChI=1S/C21H28N4O3/c1-2-17(22-12-9-15-24-13-7-4-8-14-24)18-19(26)23-21(28)25(20(18)27)16-10-5-3-6-11-16/h3,5-6,10-11,18H,2,4,7-9,12-15H2,1H3,(H,23,26,28)/b22-17+.
What are the key properties of 5-[C-ethyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione?
5-[C-ethyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 384.48 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7474354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).