[2-(3H-isoindol-1-ylamino)-2-methylpropyl] benzoate

C19H20N2O2 — CID 58726984

IUPAC[2-(3H-isoindol-1-ylamino)-2-methylpropyl] benzoate
SMILESCC(C)(COC(=O)c1ccccc1)NC1=NCc2ccccc21
InChIInChI=1S/C19H20N2O2/c1-19(2,13-23-18(22)14-8-4-3-5-9-14)21-17-16-11-7-6-10-15(16)12-20-17/h3-11H,12-13H2,1-2H3,(H,20,21)
InChIKeyVOPCDQJSZAHWMV-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.17
Rot. Bonds4

About [2-(3H-isoindol-1-ylamino)-2-methylpropyl] benzoate

[2-(3H-isoindol-1-ylamino)-2-methylpropyl] benzoate (PubChem CID 58726984) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is [2-(3H-isoindol-1-ylamino)-2-methylpropyl] benzoate.

Molecular Properties

Compound Name[2-(3H-isoindol-1-ylamino)-2-methylpropyl] benzoate
PubChem CID58726984
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name[2-(3H-isoindol-1-ylamino)-2-methylpropyl] benzoate
SMILESCC(C)(COC(=O)c1ccccc1)NC1=NCc2ccccc21
InChIInChI=1S/C19H20N2O2/c1-19(2,13-23-18(22)14-8-4-3-5-9-14)21-17-16-11-7-6-10-15(16)12-20-17/h3-11H,12-13H2,1-2H3,(H,20,21)
InChIKeyVOPCDQJSZAHWMV-UHFFFAOYSA-N
XLogP3.17
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3H-isoindol-1-ylamino)-2-methylpropyl] benzoate?
The IUPAC name of [2-(3H-isoindol-1-ylamino)-2-methylpropyl] benzoate (CID 58726984) is [2-(3H-isoindol-1-ylamino)-2-methylpropyl] benzoate.
What is the SMILES notation for [2-(3H-isoindol-1-ylamino)-2-methylpropyl] benzoate?
The canonical SMILES for [2-(3H-isoindol-1-ylamino)-2-methylpropyl] benzoate is CC(C)(COC(=O)c1ccccc1)NC1=NCc2ccccc21.
What is the InChIKey of [2-(3H-isoindol-1-ylamino)-2-methylpropyl] benzoate?
The InChIKey is VOPCDQJSZAHWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-19(2,13-23-18(22)14-8-4-3-5-9-14)21-17-16-11-7-6-10-15(16)12-20-17/h3-11H,12-13H2,1-2H3,(H,20,21).
What are the key properties of [2-(3H-isoindol-1-ylamino)-2-methylpropyl] benzoate?
[2-(3H-isoindol-1-ylamino)-2-methylpropyl] benzoate has a molecular weight of 308.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3H-isoindol-1-ylamino)-2-methylpropyl] benzoate is sourced from PubChem (CID 58726984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).