1,4-dimethoxy-N-(2-methyl-1-phenylpropyl)-1,4-dioxobutan-2-imine oxide

C16H21NO5 — CID 135379829

IUPAC1,4-dimethoxy-N-(2-methyl-1-phenylpropyl)-1,4-dioxobutan-2-imine oxide
SMILESCOC(=O)C/C(C(=O)OC)=[N+](/[O-])C(c1ccccc1)C(C)C
InChIInChI=1S/C16H21NO5/c1-11(2)15(12-8-6-5-7-9-12)17(20)13(16(19)22-4)10-14(18)21-3/h5-9,11,15H,10H2,1-4H3/b17-13-
InChIKeyAHRULRDKJYVXRD-LGMDPLHJSA-N
MW307.35 g/mol
LogP2.07
Rot. Bonds6

About 1,4-dimethoxy-N-(2-methyl-1-phenylpropyl)-1,4-dioxobutan-2-imine oxide

1,4-dimethoxy-N-(2-methyl-1-phenylpropyl)-1,4-dioxobutan-2-imine oxide (PubChem CID 135379829) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1,4-dimethoxy-N-(2-methyl-1-phenylpropyl)-1,4-dioxobutan-2-imine oxide.

Molecular Properties

Compound Name1,4-dimethoxy-N-(2-methyl-1-phenylpropyl)-1,4-dioxobutan-2-imine oxide
PubChem CID135379829
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name1,4-dimethoxy-N-(2-methyl-1-phenylpropyl)-1,4-dioxobutan-2-imine oxide
SMILESCOC(=O)C/C(C(=O)OC)=[N+](/[O-])C(c1ccccc1)C(C)C
InChIInChI=1S/C16H21NO5/c1-11(2)15(12-8-6-5-7-9-12)17(20)13(16(19)22-4)10-14(18)21-3/h5-9,11,15H,10H2,1-4H3/b17-13-
InChIKeyAHRULRDKJYVXRD-LGMDPLHJSA-N
XLogP2.07
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide
CID 25111972
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 2-oxo-5,5-diphenylpentanoate
CID 18371006
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate
CID 129363626
methyl 3-methyl-4-nitro-5-phenylpentanoate
CID 10800737
methyl 3-(benzylamino)-4-methylpentanoate
CID 11333802
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460
methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 135070767
methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
CID 51410984

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxy-N-(2-methyl-1-phenylpropyl)-1,4-dioxobutan-2-imine oxide?
The IUPAC name of 1,4-dimethoxy-N-(2-methyl-1-phenylpropyl)-1,4-dioxobutan-2-imine oxide (CID 135379829) is 1,4-dimethoxy-N-(2-methyl-1-phenylpropyl)-1,4-dioxobutan-2-imine oxide.
What is the SMILES notation for 1,4-dimethoxy-N-(2-methyl-1-phenylpropyl)-1,4-dioxobutan-2-imine oxide?
The canonical SMILES for 1,4-dimethoxy-N-(2-methyl-1-phenylpropyl)-1,4-dioxobutan-2-imine oxide is COC(=O)C/C(C(=O)OC)=[N+](/[O-])C(c1ccccc1)C(C)C.
What is the InChIKey of 1,4-dimethoxy-N-(2-methyl-1-phenylpropyl)-1,4-dioxobutan-2-imine oxide?
The InChIKey is AHRULRDKJYVXRD-LGMDPLHJSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11(2)15(12-8-6-5-7-9-12)17(20)13(16(19)22-4)10-14(18)21-3/h5-9,11,15H,10H2,1-4H3/b17-13-.
What are the key properties of 1,4-dimethoxy-N-(2-methyl-1-phenylpropyl)-1,4-dioxobutan-2-imine oxide?
1,4-dimethoxy-N-(2-methyl-1-phenylpropyl)-1,4-dioxobutan-2-imine oxide has a molecular weight of 307.35 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxy-N-(2-methyl-1-phenylpropyl)-1,4-dioxobutan-2-imine oxide is sourced from PubChem (CID 135379829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).