1-[4-(2-cycloheptylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene

C35H49N3O2 — CID 143806544

IUPAC1-[4-(2-cycloheptylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene
SMILESCC(C)(C)OC1CCN(c2ccc(NNC3CCCCCC3)cc2)C1=O.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C21H33N3O2.2C7H8/c1-21(2,3)26-19-14-15-24(20(19)25)18-12-10-17(11-13-18)23-22-16-8-6-4-5-7-9-16;2*1-7-5-3-2-4-6-7/h10-13,16,19,22-23H,4-9,14-15H2,1-3H3;2*2-6H,1H3
InChIKeyMEZBCFNBSXQGCK-UHFFFAOYSA-N
MW543.80 g/mol
LogP8.24
Rot. Bonds5

About 1-[4-(2-cycloheptylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene

1-[4-(2-cycloheptylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene (PubChem CID 143806544) has the molecular formula C35H49N3O2 and a molecular weight of 543.80 g/mol. Its IUPAC name is 1-[4-(2-cycloheptylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene.

Molecular Properties

Compound Name1-[4-(2-cycloheptylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene
PubChem CID143806544
Molecular FormulaC35H49N3O2
Molecular Weight543.80 g/mol
Exact Mass543.38
IUPAC Name1-[4-(2-cycloheptylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene
SMILESCC(C)(C)OC1CCN(c2ccc(NNC3CCCCCC3)cc2)C1=O.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C21H33N3O2.2C7H8/c1-21(2,3)26-19-14-15-24(20(19)25)18-12-10-17(11-13-18)23-22-16-8-6-4-5-7-9-16;2*1-7-5-3-2-4-6-7/h10-13,16,19,22-23H,4-9,14-15H2,1-3H3;2*2-6H,1H3
InChIKeyMEZBCFNBSXQGCK-UHFFFAOYSA-N
XLogP8.24
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.80
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cycloheptylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene?
The IUPAC name of 1-[4-(2-cycloheptylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene (CID 143806544) is 1-[4-(2-cycloheptylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene.
What is the SMILES notation for 1-[4-(2-cycloheptylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene?
The canonical SMILES for 1-[4-(2-cycloheptylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene is CC(C)(C)OC1CCN(c2ccc(NNC3CCCCCC3)cc2)C1=O.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of 1-[4-(2-cycloheptylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene?
The InChIKey is MEZBCFNBSXQGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2.2C7H8/c1-21(2,3)26-19-14-15-24(20(19)25)18-12-10-17(11-13-18)23-22-16-8-6-4-5-7-9-16;2*1-7-5-3-2-4-6-7/h10-13,16,19,22-23H,4-9,14-15H2,1-3H3;2*2-6H,1H3.
What are the key properties of 1-[4-(2-cycloheptylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene?
1-[4-(2-cycloheptylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene has a molecular weight of 543.80 g/mol, XLogP of 8.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cycloheptylhydrazinyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-one;toluene is sourced from PubChem (CID 143806544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).