2-(4-cyclohexylphenyl)-6-(dimethylamino)-3H-isoindol-1-one

C22H26N2O — CID 67045248

IUPAC2-(4-cyclohexylphenyl)-6-(dimethylamino)-3H-isoindol-1-one
SMILESCN(C)c1ccc2c(c1)C(=O)N(c1ccc(C3CCCCC3)cc1)C2
InChIInChI=1S/C22H26N2O/c1-23(2)20-13-10-18-15-24(22(25)21(18)14-20)19-11-8-17(9-12-19)16-6-4-3-5-7-16/h8-14,16H,3-7,15H2,1-2H3
InChIKeyKONORDLBYJNFSH-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.96
Rot. Bonds3

About 2-(4-cyclohexylphenyl)-6-(dimethylamino)-3H-isoindol-1-one

2-(4-cyclohexylphenyl)-6-(dimethylamino)-3H-isoindol-1-one (PubChem CID 67045248) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-(4-cyclohexylphenyl)-6-(dimethylamino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-cyclohexylphenyl)-6-(dimethylamino)-3H-isoindol-1-one
PubChem CID67045248
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name2-(4-cyclohexylphenyl)-6-(dimethylamino)-3H-isoindol-1-one
SMILESCN(C)c1ccc2c(c1)C(=O)N(c1ccc(C3CCCCC3)cc1)C2
InChIInChI=1S/C22H26N2O/c1-23(2)20-13-10-18-15-24(22(25)21(18)14-20)19-11-8-17(9-12-19)16-6-4-3-5-7-16/h8-14,16H,3-7,15H2,1-2H3
InChIKeyKONORDLBYJNFSH-UHFFFAOYSA-N
XLogP4.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylphenyl)-6-(dimethylamino)-3H-isoindol-1-one?
The IUPAC name of 2-(4-cyclohexylphenyl)-6-(dimethylamino)-3H-isoindol-1-one (CID 67045248) is 2-(4-cyclohexylphenyl)-6-(dimethylamino)-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-cyclohexylphenyl)-6-(dimethylamino)-3H-isoindol-1-one?
The canonical SMILES for 2-(4-cyclohexylphenyl)-6-(dimethylamino)-3H-isoindol-1-one is CN(C)c1ccc2c(c1)C(=O)N(c1ccc(C3CCCCC3)cc1)C2.
What is the InChIKey of 2-(4-cyclohexylphenyl)-6-(dimethylamino)-3H-isoindol-1-one?
The InChIKey is KONORDLBYJNFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-23(2)20-13-10-18-15-24(22(25)21(18)14-20)19-11-8-17(9-12-19)16-6-4-3-5-7-16/h8-14,16H,3-7,15H2,1-2H3.
What are the key properties of 2-(4-cyclohexylphenyl)-6-(dimethylamino)-3H-isoindol-1-one?
2-(4-cyclohexylphenyl)-6-(dimethylamino)-3H-isoindol-1-one has a molecular weight of 334.46 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylphenyl)-6-(dimethylamino)-3H-isoindol-1-one is sourced from PubChem (CID 67045248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).