2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione

C22H21N3O2 — CID 19429377

IUPAC2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione
SMILESCc1cn(CCCN2C(=O)c3ccccc3C2=O)c(Cc2ccccc2)n1
InChIInChI=1S/C22H21N3O2/c1-16-15-24(20(23-16)14-17-8-3-2-4-9-17)12-7-13-25-21(26)18-10-5-6-11-19(18)22(25)27/h2-6,8-11,15H,7,12-14H2,1H3
InChIKeyMJFYXTTYKIGFCH-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.47
Rot. Bonds6

About 2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione

2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione (PubChem CID 19429377) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione
PubChem CID19429377
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione
SMILESCc1cn(CCCN2C(=O)c3ccccc3C2=O)c(Cc2ccccc2)n1
InChIInChI=1S/C22H21N3O2/c1-16-15-24(20(23-16)14-17-8-3-2-4-9-17)12-7-13-25-21(26)18-10-5-6-11-19(18)22(25)27/h2-6,8-11,15H,7,12-14H2,1H3
InChIKeyMJFYXTTYKIGFCH-UHFFFAOYSA-N
XLogP3.47
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
CID 8894336
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
iridium;2-[3-(5-methylimidazol-1-yl)propyl]isoindole-1,3-dione
CID 145497513
3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride
CID 157075101
CID 171374663
CID 171374663
3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828
2-[3-(5-ethylindol-1-yl)propyl]isoindole-1,3-dione
CID 110831237
2-[3-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propyl]isoindole-1,3-dione
CID 7748200
2-[3-(4,5-dichloroimidazol-1-yl)propyl]isoindole-1,3-dione
CID 2779187
CID 57427465
CID 57427465
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione (CID 19429377) is 2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione is Cc1cn(CCCN2C(=O)c3ccccc3C2=O)c(Cc2ccccc2)n1.
What is the InChIKey of 2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione?
The InChIKey is MJFYXTTYKIGFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-16-15-24(20(23-16)14-17-8-3-2-4-9-17)12-7-13-25-21(26)18-10-5-6-11-19(18)22(25)27/h2-6,8-11,15H,7,12-14H2,1H3.
What are the key properties of 2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione?
2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione has a molecular weight of 359.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 19429377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).