5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione

C20H28N4O3 — CID 7474512

IUPAC5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)CCC/N=C/C1C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C20H28N4O3/c1-5-23(6-2)11-7-10-21-13-17-18(25)22-20(27)24(19(17)26)16-9-8-14(3)15(4)12-16/h8-9,12-13,17H,5-7,10-11H2,1-4H3,(H,22,25,27)/b21-13+
InChIKeyFISJTOYPVJLFSB-FYJGNVAPSA-N
MW372.47 g/mol
LogP2.31
Rot. Bonds8

About 5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione

5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7474512) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID7474512
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)CCC/N=C/C1C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C20H28N4O3/c1-5-23(6-2)11-7-10-21-13-17-18(25)22-20(27)24(19(17)26)16-9-8-14(3)15(4)12-16/h8-9,12-13,17H,5-7,10-11H2,1-4H3,(H,22,25,27)/b21-13+
InChIKeyFISJTOYPVJLFSB-FYJGNVAPSA-N
XLogP2.31
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione (CID 7474512) is 5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione is CCN(CC)CCC/N=C/C1C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FISJTOYPVJLFSB-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-5-23(6-2)11-7-10-21-13-17-18(25)22-20(27)24(19(17)26)16-9-8-14(3)15(4)12-16/h8-9,12-13,17H,5-7,10-11H2,1-4H3,(H,22,25,27)/b21-13+.
What are the key properties of 5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 372.47 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7474512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).