2-benzyl-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one

C21H19N3O — CID 20866703

IUPAC2-benzyl-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one
SMILESCc1ccnc(NC2c3ccccc3C(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C21H19N3O/c1-15-11-12-22-19(13-15)23-20-17-9-5-6-10-18(17)21(25)24(20)14-16-7-3-2-4-8-16/h2-13,20H,14H2,1H3,(H,22,23)
InChIKeyLFKZJBQWUHTKHY-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.16
Rot. Bonds4

About 2-benzyl-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one

2-benzyl-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one (PubChem CID 20866703) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-benzyl-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one
PubChem CID20866703
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name2-benzyl-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one
SMILESCc1ccnc(NC2c3ccccc3C(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C21H19N3O/c1-15-11-12-22-19(13-15)23-20-17-9-5-6-10-18(17)21(25)24(20)14-16-7-3-2-4-8-16/h2-13,20H,14H2,1H3,(H,22,23)
InChIKeyLFKZJBQWUHTKHY-UHFFFAOYSA-N
XLogP4.16
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one (CID 20866703) is 2-benzyl-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one is Cc1ccnc(NC2c3ccccc3C(=O)N2Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one?
The InChIKey is LFKZJBQWUHTKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-15-11-12-22-19(13-15)23-20-17-9-5-6-10-18(17)21(25)24(20)14-16-7-3-2-4-8-16/h2-13,20H,14H2,1H3,(H,22,23).
What are the key properties of 2-benzyl-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one?
2-benzyl-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one has a molecular weight of 329.40 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(4-methyl-2-pyridinyl)amino]-3H-isoindol-1-one is sourced from PubChem (CID 20866703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).