1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione

C19H19N3O4 — CID 7461133

IUPAC1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\Cc1ccco1)C1C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H19N3O4/c1-2-15(20-11-14-9-6-10-26-14)16-17(23)21-19(25)22(18(16)24)12-13-7-4-3-5-8-13/h3-10,16H,2,11-12H2,1H3,(H,21,23,25)/b20-15+
InChIKeyYAEGFKKVWFCLQI-HMMYKYKNSA-N
MW353.38 g/mol
LogP2.53
Rot. Bonds6

About 1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione

1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461133) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461133
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\Cc1ccco1)C1C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H19N3O4/c1-2-15(20-11-14-9-6-10-26-14)16-17(23)21-19(25)22(18(16)24)12-13-7-4-3-5-8-13/h3-10,16H,2,11-12H2,1H3,(H,21,23,25)/b20-15+
InChIKeyYAEGFKKVWFCLQI-HMMYKYKNSA-N
XLogP2.53
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
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 1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461133) is 1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is CC/C(=N\Cc1ccco1)C1C(=O)NC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is YAEGFKKVWFCLQI-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-2-15(20-11-14-9-6-10-26-14)16-17(23)21-19(25)22(18(16)24)12-13-7-4-3-5-8-13/h3-10,16H,2,11-12H2,1H3,(H,21,23,25)/b20-15+.
What are the key properties of 1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 353.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).