2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide

C19H22N4O3 — CID 92854492

IUPAC2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide
SMILESCN(Cc1nc2ccccc2[nH]1)C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C19H22N4O3/c1-22(10-16-20-14-8-4-5-9-15(14)21-16)17(24)11-23-18(25)12-6-2-3-7-13(12)19(23)26/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,20,21)/t12-,13-/m1/s1
InChIKeyLAAPLUULLFJXTK-CHWSQXEVSA-N
MW354.41 g/mol
LogP1.70
Rot. Bonds4

About 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide

2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide (PubChem CID 92854492) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide
PubChem CID92854492
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide
SMILESCN(Cc1nc2ccccc2[nH]1)C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C19H22N4O3/c1-22(10-16-20-14-8-4-5-9-15(14)21-16)17(24)11-23-18(25)12-6-2-3-7-13(12)19(23)26/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,20,21)/t12-,13-/m1/s1
InChIKeyLAAPLUULLFJXTK-CHWSQXEVSA-N
XLogP1.70
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide with MolForge

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Related Compounds

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CID 38220835
N-(1H-benzimidazol-2-ylmethyl)-N-methylpiperidine-2-carboxamide
CID 110462326
N-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N-methylacetamide
CID 47159982
N-(1H-benzimidazol-2-ylmethyl)-2-cyclopentyloxy-N-methylbutanamide
CID 56789407
N,N-dibenzyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 78764902
2-[1H-benzimidazol-2-ylmethyl(methyl)amino]cyclohexan-1-ol
CID 102636442
N-methyl-2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135625053
(4R)-N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-2-oxopiperidine-4-carboxamide
CID 94037007
N-(1H-benzimidazol-2-ylmethyl)-N,2,2-trimethylcyclopropane-1-carboxamide
CID 131949916
N-(1H-benzimidazol-2-ylmethyl)-N-methyl-5-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 46991384
N-(1H-benzimidazol-2-ylmethyl)-N,4-dimethylbenzamide
CID 36516617

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide?
The IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide (CID 92854492) is 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide.
What is the SMILES notation for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide?
The canonical SMILES for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide is CN(Cc1nc2ccccc2[nH]1)C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O.
What is the InChIKey of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide?
The InChIKey is LAAPLUULLFJXTK-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-22(10-16-20-14-8-4-5-9-15(14)21-16)17(24)11-23-18(25)12-6-2-3-7-13(12)19(23)26/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,20,21)/t12-,13-/m1/s1.
What are the key properties of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide?
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide has a molecular weight of 354.41 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide is sourced from PubChem (CID 92854492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).