1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione

C18H21N3O4 — CID 7505819

IUPAC1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\C[C@H]1CCCO1)C1C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H21N3O4/c1-12(19-10-14-8-5-9-25-14)15-16(22)20-18(24)21(17(15)23)11-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-11H2,1H3,(H,20,22,24)/b19-12+/t14-,15?/m1/s1
InChIKeyHWYDUGDCINDATM-LIVGHMCYSA-N
MW343.38 g/mol
LogP1.52
Rot. Bonds5

About 1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione

1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7505819) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7505819
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\C[C@H]1CCCO1)C1C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H21N3O4/c1-12(19-10-14-8-5-9-25-14)15-16(22)20-18(24)21(17(15)23)11-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-11H2,1H3,(H,20,22,24)/b19-12+/t14-,15?/m1/s1
InChIKeyHWYDUGDCINDATM-LIVGHMCYSA-N
XLogP1.52
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.52
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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Related Compounds

(5R)-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 7462035
1-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7474555
1-benzyl-6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]pyrimidine-2,4-dione
CID 937936
1,3-dimethyl-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7462065
1,3-dimethyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7462066
5-[C-ethyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7509797
(3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 126422720
1,7-dibenzyl-3-methyl-8-(oxolan-2-ylmethylimino)-5,9-dihydro-4H-purine-2,6-dione
CID 135402385
1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461133
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111137437
5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 7461320
1-benzyl-5-(ethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7048908

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7505819) is 1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione is C/C(=N\C[C@H]1CCCO1)C1C(=O)NC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is HWYDUGDCINDATM-LIVGHMCYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12(19-10-14-8-5-9-25-14)15-16(22)20-18(24)21(17(15)23)11-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-11H2,1H3,(H,20,22,24)/b19-12+/t14-,15?/m1/s1.
What are the key properties of 1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 343.38 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7505819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).