N-benzyl-4-(1,3-dioxoisoindol-2-yl)butan-2-imine oxide

C19H18N2O3 — CID 177444458

IUPACN-benzyl-4-(1,3-dioxoisoindol-2-yl)butan-2-imine oxide
SMILESC/C(CCN1C(=O)c2ccccc2C1=O)=[N+](/[O-])Cc1ccccc1
InChIInChI=1S/C19H18N2O3/c1-14(21(24)13-15-7-3-2-4-8-15)11-12-20-18(22)16-9-5-6-10-17(16)19(20)23/h2-10H,11-13H2,1H3/b21-14-
InChIKeyRUUUWGHOJGZDEZ-STZFKDTASA-N
MW322.36 g/mol
LogP2.84
Rot. Bonds5

About N-benzyl-4-(1,3-dioxoisoindol-2-yl)butan-2-imine oxide

N-benzyl-4-(1,3-dioxoisoindol-2-yl)butan-2-imine oxide (PubChem CID 177444458) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is N-benzyl-4-(1,3-dioxoisoindol-2-yl)butan-2-imine oxide.

Molecular Properties

Compound NameN-benzyl-4-(1,3-dioxoisoindol-2-yl)butan-2-imine oxide
PubChem CID177444458
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC NameN-benzyl-4-(1,3-dioxoisoindol-2-yl)butan-2-imine oxide
SMILESC/C(CCN1C(=O)c2ccccc2C1=O)=[N+](/[O-])Cc1ccccc1
InChIInChI=1S/C19H18N2O3/c1-14(21(24)13-15-7-3-2-4-8-15)11-12-20-18(22)16-9-5-6-10-17(16)19(20)23/h2-10H,11-13H2,1H3/b21-14-
InChIKeyRUUUWGHOJGZDEZ-STZFKDTASA-N
XLogP2.84
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51571611
CID 171374663
CID 171374663
2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione
CID 10334833
N-benzyl-N-tert-butyl-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 51370669
2-[3-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]isoindole-1,3-dione
CID 23374871
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(4-hydroxy-6-phenylhexyl)isoindole-1,3-dione
CID 58386199
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[3-(bromomethyl)but-3-enyl]isoindole-1,3-dione
CID 66603406
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(1,3-dioxoisoindol-2-yl)butan-2-imine oxide?
The IUPAC name of N-benzyl-4-(1,3-dioxoisoindol-2-yl)butan-2-imine oxide (CID 177444458) is N-benzyl-4-(1,3-dioxoisoindol-2-yl)butan-2-imine oxide.
What is the SMILES notation for N-benzyl-4-(1,3-dioxoisoindol-2-yl)butan-2-imine oxide?
The canonical SMILES for N-benzyl-4-(1,3-dioxoisoindol-2-yl)butan-2-imine oxide is C/C(CCN1C(=O)c2ccccc2C1=O)=[N+](/[O-])Cc1ccccc1.
What is the InChIKey of N-benzyl-4-(1,3-dioxoisoindol-2-yl)butan-2-imine oxide?
The InChIKey is RUUUWGHOJGZDEZ-STZFKDTASA-N. The full InChI is InChI=1S/C19H18N2O3/c1-14(21(24)13-15-7-3-2-4-8-15)11-12-20-18(22)16-9-5-6-10-17(16)19(20)23/h2-10H,11-13H2,1H3/b21-14-.
What are the key properties of N-benzyl-4-(1,3-dioxoisoindol-2-yl)butan-2-imine oxide?
N-benzyl-4-(1,3-dioxoisoindol-2-yl)butan-2-imine oxide has a molecular weight of 322.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(1,3-dioxoisoindol-2-yl)butan-2-imine oxide is sourced from PubChem (CID 177444458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).