3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium

C18H25N4O4+ — CID 7367137

IUPAC3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
SMILESCCOc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/CCC[NH+](C)C)C2=O)cc1
InChIInChI=1S/C18H24N4O4/c1-4-26-14-8-6-13(7-9-14)22-17(24)15(16(23)20-18(22)25)12-19-10-5-11-21(2)3/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,20,23,25)/p+1/b19-12+/t15-/m1/s1
InChIKeyLAZWEEGKYIFTRB-IYSPOMMRSA-O
MW361.42 g/mol
LogP-0.11
Rot. Bonds8

About 3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium

3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium (PubChem CID 7367137) has the molecular formula C18H25N4O4+ and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
PubChem CID7367137
Molecular FormulaC18H25N4O4+
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
SMILESCCOc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/CCC[NH+](C)C)C2=O)cc1
InChIInChI=1S/C18H24N4O4/c1-4-26-14-8-6-13(7-9-14)22-17(24)15(16(23)20-18(22)25)12-19-10-5-11-21(2)3/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,20,23,25)/p+1/b19-12+/t15-/m1/s1
InChIKeyLAZWEEGKYIFTRB-IYSPOMMRSA-O
XLogP-0.11
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
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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Related Compounds

3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7368024
dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7368251
(5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7182866
2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7367917
2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312168
diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7472659
2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
CID 7048886
(5R)-1-(4-methoxyphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367202
1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7584153
2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7048954
(5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 6996913
5-[2-(diethylamino)ethyliminomethyl]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 7368037

Frequently Asked Questions

What is the IUPAC name of 3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
The IUPAC name of 3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium (CID 7367137) is 3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
The canonical SMILES for 3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium is CCOc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/CCC[NH+](C)C)C2=O)cc1.
What is the InChIKey of 3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
The InChIKey is LAZWEEGKYIFTRB-IYSPOMMRSA-O. The full InChI is InChI=1S/C18H24N4O4/c1-4-26-14-8-6-13(7-9-14)22-17(24)15(16(23)20-18(22)25)12-19-10-5-11-21(2)3/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,20,23,25)/p+1/b19-12+/t15-/m1/s1.
What are the key properties of 3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium has a molecular weight of 361.42 g/mol, XLogP of -0.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium is sourced from PubChem (CID 7367137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).