(5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

C21H19N3O6 — CID 7474403

IUPAC(5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1N1C(=O)NC(=O)[C@@H](/C=N/Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C21H19N3O6/c1-2-28-16-6-4-3-5-15(16)24-20(26)14(19(25)23-21(24)27)11-22-10-13-7-8-17-18(9-13)30-12-29-17/h3-9,11,14H,2,10,12H2,1H3,(H,23,25,27)/b22-11+/t14-/m1/s1
InChIKeyVIWXINYWSKLGIU-DACUGSJHSA-N
MW409.40 g/mol
LogP2.28
Rot. Bonds6

About (5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7474403) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is (5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID7474403
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name(5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1N1C(=O)NC(=O)[C@@H](/C=N/Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C21H19N3O6/c1-2-28-16-6-4-3-5-15(16)24-20(26)14(19(25)23-21(24)27)11-22-10-13-7-8-17-18(9-13)30-12-29-17/h3-9,11,14H,2,10,12H2,1H3,(H,23,25,27)/b22-11+/t14-/m1/s1
InChIKeyVIWXINYWSKLGIU-DACUGSJHSA-N
XLogP2.28
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione
CID 7695966
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6955929
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
CID 1397468
(5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7474547
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837541
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126255727
2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7546347
1-(2-chlorophenyl)-5-[3-(dimethylamino)propyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7368322
2-(1,3-benzodioxol-5-yl)-N-(2-ethoxyphenyl)acetamide
CID 87044794
(4S)-4-(1,3-benzodioxol-5-ylmethyliminomethyl)-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 11900011
1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium
CID 7458480
2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111844417

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 7474403) is (5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1ccccc1N1C(=O)NC(=O)[C@@H](/C=N/Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is VIWXINYWSKLGIU-DACUGSJHSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-2-28-16-6-4-3-5-15(16)24-20(26)14(19(25)23-21(24)27)11-22-10-13-7-8-17-18(9-13)30-12-29-17/h3-9,11,14H,2,10,12H2,1H3,(H,23,25,27)/b22-11+/t14-/m1/s1.
What are the key properties of (5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 409.40 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7474403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).