2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one

C22H20N2O — CID 20866641

IUPAC2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one
SMILESCc1ccc(NC2c3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C22H20N2O/c1-16-11-13-18(14-12-16)23-21-19-9-5-6-10-20(19)22(25)24(21)15-17-7-3-2-4-8-17/h2-14,21,23H,15H2,1H3
InChIKeyJXMWZAWIHZBLOO-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.76
Rot. Bonds4

About 2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one

2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one (PubChem CID 20866641) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one
PubChem CID20866641
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one
SMILESCc1ccc(NC2c3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C22H20N2O/c1-16-11-13-18(14-12-16)23-21-19-9-5-6-10-20(19)22(25)24(21)15-17-7-3-2-4-8-17/h2-14,21,23H,15H2,1H3
InChIKeyJXMWZAWIHZBLOO-UHFFFAOYSA-N
XLogP4.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one (CID 20866641) is 2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one is Cc1ccc(NC2c3ccccc3C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one?
The InChIKey is JXMWZAWIHZBLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O/c1-16-11-13-18(14-12-16)23-21-19-9-5-6-10-20(19)22(25)24(21)15-17-7-3-2-4-8-17/h2-14,21,23H,15H2,1H3.
What are the key properties of 2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one?
2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one has a molecular weight of 328.42 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one is sourced from PubChem (CID 20866641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).