2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium

C17H22ClN4O3+ — CID 7048886

IUPAC2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H21ClN4O3/c1-3-21(4-2)10-9-19-11-14-15(23)20-17(25)22(16(14)24)13-7-5-12(18)6-8-13/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,20,23,25)/p+1/b19-11+
InChIKeyBEUYIEQRSMCUCX-YBFXNURJSA-O
MW365.84 g/mol
LogP0.53
Rot. Bonds7

About 2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium

2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium (PubChem CID 7048886) has the molecular formula C17H22ClN4O3+ and a molecular weight of 365.84 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
PubChem CID7048886
Molecular FormulaC17H22ClN4O3+
Molecular Weight365.84 g/mol
Exact Mass365.14
IUPAC Name2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H21ClN4O3/c1-3-21(4-2)10-9-19-11-14-15(23)20-17(25)22(16(14)24)13-7-5-12(18)6-8-13/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,20,23,25)/p+1/b19-11+
InChIKeyBEUYIEQRSMCUCX-YBFXNURJSA-O
XLogP0.53
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7472659
2-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
CID 7368067
2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7048954
dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7368251
diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7461090
3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7367137
3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7368024
(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
(5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368143
(5R)-1-(4-ethylphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6997927
(5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368142

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium?
The IUPAC name of 2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium (CID 7048886) is 2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium is CC[NH+](CC)CC/N=C/C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium?
The InChIKey is BEUYIEQRSMCUCX-YBFXNURJSA-O. The full InChI is InChI=1S/C17H21ClN4O3/c1-3-21(4-2)10-9-19-11-14-15(23)20-17(25)22(16(14)24)13-7-5-12(18)6-8-13/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,20,23,25)/p+1/b19-11+.
What are the key properties of 2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium?
2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium has a molecular weight of 365.84 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium is sourced from PubChem (CID 7048886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).