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

C21H25N3O4 — CID 54545316

IUPAC3-[(4-aminophenyl)methyl]-5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one
SMILESCCOc1ccc(C2=NN(Cc3ccc(N)cc3)C(=O)OC2CC)cc1OC
InChIInChI=1S/C21H25N3O4/c1-4-17-20(15-8-11-18(27-5-2)19(12-15)26-3)23-24(21(25)28-17)13-14-6-9-16(22)10-7-14/h6-12,17H,4-5,13,22H2,1-3H3
InChIKeyZGCUELMWIISYMB-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.81
Rot. Bonds7

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

3-[(4-aminophenyl)methyl]-5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one (PubChem CID 54545316) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl]-5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl]-5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one
PubChem CID54545316
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name3-[(4-aminophenyl)methyl]-5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one
SMILESCCOc1ccc(C2=NN(Cc3ccc(N)cc3)C(=O)OC2CC)cc1OC
InChIInChI=1S/C21H25N3O4/c1-4-17-20(15-8-11-18(27-5-2)19(12-15)26-3)23-24(21(25)28-17)13-14-6-9-16(22)10-7-14/h6-12,17H,4-5,13,22H2,1-3H3
InChIKeyZGCUELMWIISYMB-UHFFFAOYSA-N
XLogP3.81
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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
3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one
CID 54120846
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
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
3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one
CID 19357869
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
N-[4-[[3-(4-ethoxy-3-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
CID 54191312
N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]acetamide
CID 19357893
N-[4-[[3-(4-ethoxy-3-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
CID 10299850
4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid
CID 19358156
N-cyclopentyl-4-[[3-(3-ethoxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide
CID 18623553

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methyl]-5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one?
The IUPAC name of 3-[(4-aminophenyl)methyl]-5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one (CID 54545316) is 3-[(4-aminophenyl)methyl]-5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 3-[(4-aminophenyl)methyl]-5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one?
The canonical SMILES for 3-[(4-aminophenyl)methyl]-5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one is CCOc1ccc(C2=NN(Cc3ccc(N)cc3)C(=O)OC2CC)cc1OC.
What is the InChIKey of 3-[(4-aminophenyl)methyl]-5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one?
The InChIKey is ZGCUELMWIISYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-17-20(15-8-11-18(27-5-2)19(12-15)26-3)23-24(21(25)28-17)13-14-6-9-16(22)10-7-14/h6-12,17H,4-5,13,22H2,1-3H3.
What are the key properties of 3-[(4-aminophenyl)methyl]-5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one?
3-[(4-aminophenyl)methyl]-5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one has a molecular weight of 383.45 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl]-5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 54545316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).