N-(3-ethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide

C22H24N2O3 — CID 6622039

IUPACN-(3-ethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide
SMILESCCc1cccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)c1
InChIInChI=1S/C22H24N2O3/c1-2-15-6-3-8-17(12-15)23-21(25)19-10-4-7-16-13-24(22(26)20(16)19)14-18-9-5-11-27-18/h3-4,6-8,10,12,18H,2,5,9,11,13-14H2,1H3,(H,23,25)
InChIKeyNJFXZHDVYZKOSN-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.64
Rot. Bonds5

About N-(3-ethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide

N-(3-ethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide (PubChem CID 6622039) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-(3-ethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide
PubChem CID6622039
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC NameN-(3-ethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide
SMILESCCc1cccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)c1
InChIInChI=1S/C22H24N2O3/c1-2-15-6-3-8-17(12-15)23-21(25)19-10-4-7-16-13-24(22(26)20(16)19)14-18-9-5-11-27-18/h3-4,6-8,10,12,18H,2,5,9,11,13-14H2,1H3,(H,23,25)
InChIKeyNJFXZHDVYZKOSN-UHFFFAOYSA-N
XLogP3.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide?
The IUPAC name of N-(3-ethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide (CID 6622039) is N-(3-ethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide.
What is the SMILES notation for N-(3-ethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide?
The canonical SMILES for N-(3-ethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide is CCc1cccc(NC(=O)c2cccc3c2C(=O)N(CC2CCCO2)C3)c1.
What is the InChIKey of N-(3-ethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide?
The InChIKey is NJFXZHDVYZKOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-2-15-6-3-8-17(12-15)23-21(25)19-10-4-7-16-13-24(22(26)20(16)19)14-18-9-5-11-27-18/h3-4,6-8,10,12,18H,2,5,9,11,13-14H2,1H3,(H,23,25).
What are the key properties of N-(3-ethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide?
N-(3-ethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide is sourced from PubChem (CID 6622039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).