3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one

C20H23N3O4 — CID 54120846

IUPAC3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one
SMILESCCC1OC(=O)N(Cc2ccccc2N)N=C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H23N3O4/c1-4-16-19(13-9-10-17(25-2)18(11-13)26-3)22-23(20(24)27-16)12-14-7-5-6-8-15(14)21/h5-11,16H,4,12,21H2,1-3H3
InChIKeyNNOXGWNVMOFEKT-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.42
Rot. Bonds6

About 3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one

3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one (PubChem CID 54120846) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one
PubChem CID54120846
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one
SMILESCCC1OC(=O)N(Cc2ccccc2N)N=C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H23N3O4/c1-4-16-19(13-9-10-17(25-2)18(11-13)26-3)22-23(20(24)27-16)12-14-7-5-6-8-15(14)21/h5-11,16H,4,12,21H2,1-3H3
InChIKeyNNOXGWNVMOFEKT-UHFFFAOYSA-N
XLogP3.42
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(4-aminophenyl)methyl]-5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one
CID 54545316
N-[2-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
CID 54469571
N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide
CID 54058579
6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(2-methoxyphenyl)methyl]-4,5-dihydropyridazin-3-one
CID 18623506
N-[4-[[5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide
CID 54011452
N-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide
CID 54392104
6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide
CID 54245053
4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 18690910
6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one
CID 18623476
N-[2-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]thiophene-2-carboxamide
CID 54073612
(4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 86759808
4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid
CID 19358156

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one?
The IUPAC name of 3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one (CID 54120846) is 3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one?
The canonical SMILES for 3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one is CCC1OC(=O)N(Cc2ccccc2N)N=C1c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one?
The InChIKey is NNOXGWNVMOFEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-4-16-19(13-9-10-17(25-2)18(11-13)26-3)22-23(20(24)27-16)12-14-7-5-6-8-15(14)21/h5-11,16H,4,12,21H2,1-3H3.
What are the key properties of 3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one?
3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one has a molecular weight of 369.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 54120846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).