2-[[4-[(3-imino-1H-isoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-imine

C24H22N4 — CID 3317391

IUPAC2-[[4-[(3-imino-1H-isoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-imine
SMILES[H]/N=C1/c2ccccc2CN1Cc1ccc(CN2Cc3ccccc3/C2=N\[H])cc1
InChIInChI=1S/C24H22N4/c25-23-21-7-3-1-5-19(21)15-27(23)13-17-9-11-18(12-10-17)14-28-16-20-6-2-4-8-22(20)24(28)26/h1-12,25-26H,13-16H2/b25-23-,26-24+
InChIKeyIWANDZJDFNVTIX-MJPLYFDISA-N
MW366.47 g/mol
LogP4.37
Rot. Bonds4

About 2-[[4-[(3-imino-1H-isoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-imine

2-[[4-[(3-imino-1H-isoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-imine (PubChem CID 3317391) has the molecular formula C24H22N4 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[[4-[(3-imino-1H-isoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-[[4-[(3-imino-1H-isoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-imine
PubChem CID3317391
Molecular FormulaC24H22N4
Molecular Weight366.47 g/mol
Exact Mass366.18
IUPAC Name2-[[4-[(3-imino-1H-isoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-imine
SMILES[H]/N=C1/c2ccccc2CN1Cc1ccc(CN2Cc3ccccc3/C2=N\[H])cc1
InChIInChI=1S/C24H22N4/c25-23-21-7-3-1-5-19(21)15-27(23)13-17-9-11-18(12-10-17)14-28-16-20-6-2-4-8-22(20)24(28)26/h1-12,25-26H,13-16H2/b25-23-,26-24+
InChIKeyIWANDZJDFNVTIX-MJPLYFDISA-N
XLogP4.37
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-imino-1H-isoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-imine?
The IUPAC name of 2-[[4-[(3-imino-1H-isoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-imine (CID 3317391) is 2-[[4-[(3-imino-1H-isoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-imine.
What is the SMILES notation for 2-[[4-[(3-imino-1H-isoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-imine?
The canonical SMILES for 2-[[4-[(3-imino-1H-isoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-imine is [H]/N=C1/c2ccccc2CN1Cc1ccc(CN2Cc3ccccc3/C2=N\[H])cc1.
What is the InChIKey of 2-[[4-[(3-imino-1H-isoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-imine?
The InChIKey is IWANDZJDFNVTIX-MJPLYFDISA-N. The full InChI is InChI=1S/C24H22N4/c25-23-21-7-3-1-5-19(21)15-27(23)13-17-9-11-18(12-10-17)14-28-16-20-6-2-4-8-22(20)24(28)26/h1-12,25-26H,13-16H2/b25-23-,26-24+.
What are the key properties of 2-[[4-[(3-imino-1H-isoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-imine?
2-[[4-[(3-imino-1H-isoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-imine has a molecular weight of 366.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-imino-1H-isoindol-2-yl)methyl]phenyl]methyl]-3H-isoindol-1-imine is sourced from PubChem (CID 3317391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).