1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone

C28H37N3O6 — CID 66550032

IUPAC1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone
SMILES[H]/N=c1/c2cc(OCC)c(OCC)cc2on1CC(=O)c1cc(N2CCOCC2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C28H37N3O6/c1-7-35-24-15-19-23(16-25(24)36-8-2)37-31(27(19)29)17-22(32)18-13-20(28(3,4)5)26(33-6)21(14-18)30-9-11-34-12-10-30/h13-16,29H,7-12,17H2,1-6H3/b29-27-
InChIKeyXDRSPUMFBQLLTH-OHYPFYFLSA-N
MW511.62 g/mol
LogP4.54
Rot. Bonds9

About 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone (PubChem CID 66550032) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone
PubChem CID66550032
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone
SMILES[H]/N=c1/c2cc(OCC)c(OCC)cc2on1CC(=O)c1cc(N2CCOCC2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C28H37N3O6/c1-7-35-24-15-19-23(16-25(24)36-8-2)37-31(27(19)29)17-22(32)18-13-20(28(3,4)5)26(33-6)21(14-18)30-9-11-34-12-10-30/h13-16,29H,7-12,17H2,1-6H3/b29-27-
InChIKeyXDRSPUMFBQLLTH-OHYPFYFLSA-N
XLogP4.54
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone
CID 66550253
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone
CID 91480994
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;ethane
CID 143227209
2-[2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
CID 67138274
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone
CID 90466367
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone
CID 90466211
2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone
CID 143227171
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 66941398
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(8-cyclopropyl-6-ethoxy-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 66941631
7-amino-6-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-3-ethoxy-N-methylpyrrolo[3,4-b]pyridine-2-carboxamide
CID 91469781
methyl 2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-3-iminoimidazo[1,5-a]pyridine-6-carboxylate
CID 24882926
ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-morpholin-4-ylphenoxy]pentanoate
CID 67137003

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone?
The IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone (CID 66550032) is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone.
What is the SMILES notation for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone?
The canonical SMILES for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone is [H]/N=c1/c2cc(OCC)c(OCC)cc2on1CC(=O)c1cc(N2CCOCC2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone?
The InChIKey is XDRSPUMFBQLLTH-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-7-35-24-15-19-23(16-25(24)36-8-2)37-31(27(19)29)17-22(32)18-13-20(28(3,4)5)26(33-6)21(14-18)30-9-11-34-12-10-30/h13-16,29H,7-12,17H2,1-6H3/b29-27-.
What are the key properties of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone?
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone has a molecular weight of 511.62 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone is sourced from PubChem (CID 66550032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).