N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide

C22H24Cl2N2O2 — CID 68773356

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCC(C)(C)CN1C(=O)c2ccccc2C1C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H24Cl2N2O2/c1-22(2,3)13-26-19(16-6-4-5-7-17(16)21(26)28)20(27)25-11-10-14-8-9-15(23)12-18(14)24/h4-9,12,19H,10-11,13H2,1-3H3,(H,25,27)
InChIKeyQSTWJKFZVLHGPC-UHFFFAOYSA-N
MW419.35 g/mol
LogP4.90
Rot. Bonds5

About N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide

N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 68773356) has the molecular formula C22H24Cl2N2O2 and a molecular weight of 419.35 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide
PubChem CID68773356
Molecular FormulaC22H24Cl2N2O2
Molecular Weight419.35 g/mol
Exact Mass418.12
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCC(C)(C)CN1C(=O)c2ccccc2C1C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H24Cl2N2O2/c1-22(2,3)13-26-19(16-6-4-5-7-17(16)21(26)28)20(27)25-11-10-14-8-9-15(23)12-18(14)24/h4-9,12,19H,10-11,13H2,1-3H3,(H,25,27)
InChIKeyQSTWJKFZVLHGPC-UHFFFAOYSA-N
XLogP4.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide (CID 68773356) is N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide is CC(C)(C)CN1C(=O)c2ccccc2C1C(=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is QSTWJKFZVLHGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O2/c1-22(2,3)13-26-19(16-6-4-5-7-17(16)21(26)28)20(27)25-11-10-14-8-9-15(23)12-18(14)24/h4-9,12,19H,10-11,13H2,1-3H3,(H,25,27).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide?
N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 419.35 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68773356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).