ethyl 6-[4-(dimethylamino)phenyl]-1,4,5-trimethyl-2-oxo-1,3-diazinane-5-carboxylate

C18H27N3O3 — CID 122196259

IUPACethyl 6-[4-(dimethylamino)phenyl]-1,4,5-trimethyl-2-oxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1(C)C(C)NC(=O)N(C)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C18H27N3O3/c1-7-24-16(22)18(3)12(2)19-17(23)21(6)15(18)13-8-10-14(11-9-13)20(4)5/h8-12,15H,7H2,1-6H3,(H,19,23)
InChIKeyQWEGDTKWVOIOJG-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.41
Rot. Bonds4

About ethyl 6-[4-(dimethylamino)phenyl]-1,4,5-trimethyl-2-oxo-1,3-diazinane-5-carboxylate

ethyl 6-[4-(dimethylamino)phenyl]-1,4,5-trimethyl-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 122196259) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl 6-[4-(dimethylamino)phenyl]-1,4,5-trimethyl-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(dimethylamino)phenyl]-1,4,5-trimethyl-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID122196259
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nameethyl 6-[4-(dimethylamino)phenyl]-1,4,5-trimethyl-2-oxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1(C)C(C)NC(=O)N(C)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C18H27N3O3/c1-7-24-16(22)18(3)12(2)19-17(23)21(6)15(18)13-8-10-14(11-9-13)20(4)5/h8-12,15H,7H2,1-6H3,(H,19,23)
InChIKeyQWEGDTKWVOIOJG-UHFFFAOYSA-N
XLogP2.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 651747
ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7389458
ethyl 2-acetyl-1-[4-[(4-chlorophenyl)diazenyl]phenyl]-3-[4-(dimethylamino)phenyl]aziridine-2-carboxylate
CID 25199205
ethyl (1R,3S,3aR,6aS)-1-[4-(dimethylamino)phenyl]-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7389515
ethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40791300
ethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 101455997
ethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 4565996
diethyl (4S)-2-amino-4-[4-(dimethylamino)phenyl]-6-methyl-4H-pyran-3,5-dicarboxylate
CID 7961146
diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1369470
diethyl (1S,2R,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7083159
ethyl 2-acetyl-3-[4-(dimethylamino)phenyl]-1-[4-[(3-methoxyphenyl)diazenyl]phenyl]aziridine-2-carboxylate
CID 25199206
ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321525

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(dimethylamino)phenyl]-1,4,5-trimethyl-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 6-[4-(dimethylamino)phenyl]-1,4,5-trimethyl-2-oxo-1,3-diazinane-5-carboxylate (CID 122196259) is ethyl 6-[4-(dimethylamino)phenyl]-1,4,5-trimethyl-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 6-[4-(dimethylamino)phenyl]-1,4,5-trimethyl-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 6-[4-(dimethylamino)phenyl]-1,4,5-trimethyl-2-oxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1(C)C(C)NC(=O)N(C)C1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 6-[4-(dimethylamino)phenyl]-1,4,5-trimethyl-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is QWEGDTKWVOIOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-7-24-16(22)18(3)12(2)19-17(23)21(6)15(18)13-8-10-14(11-9-13)20(4)5/h8-12,15H,7H2,1-6H3,(H,19,23).
What are the key properties of ethyl 6-[4-(dimethylamino)phenyl]-1,4,5-trimethyl-2-oxo-1,3-diazinane-5-carboxylate?
ethyl 6-[4-(dimethylamino)phenyl]-1,4,5-trimethyl-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(dimethylamino)phenyl]-1,4,5-trimethyl-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 122196259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).