2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide

C19H21N3O4 — CID 8817453

IUPAC2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)CCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C19H21N3O4/c20-17(24)14-8-3-4-9-15(14)21-16(23)10-5-11-22-18(25)12-6-1-2-7-13(12)19(22)26/h1-4,8-9,12-13H,5-7,10-11H2,(H2,20,24)(H,21,23)/t12-,13-/m0/s1
InChIKeyBEVRHVZLMYUEFX-STQMWFEESA-N
MW355.39 g/mol
LogP1.46
Rot. Bonds6

About 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide

2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide (PubChem CID 8817453) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide.

Molecular Properties

Compound Name2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide
PubChem CID8817453
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)CCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C19H21N3O4/c20-17(24)14-8-3-4-9-15(14)21-16(23)10-5-11-22-18(25)12-6-1-2-7-13(12)19(22)26/h1-4,8-9,12-13H,5-7,10-11H2,(H2,20,24)(H,21,23)/t12-,13-/m0/s1
InChIKeyBEVRHVZLMYUEFX-STQMWFEESA-N
XLogP1.46
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)butanamide
CID 8817479
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetylphenyl)propanamide
CID 9120134
2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzamide
CID 2219826
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)butanamide
CID 8816980
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 51510540
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide
CID 9467589
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-naphthalen-2-ylbutanamide
CID 8817539
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 7768880
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide
CID 8817320
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-(2-methoxyethyl)benzamide
CID 19916413
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 51525831

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide?
The IUPAC name of 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide (CID 8817453) is 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide.
What is the SMILES notation for 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide?
The canonical SMILES for 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide is NC(=O)c1ccccc1NC(=O)CCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide?
The InChIKey is BEVRHVZLMYUEFX-STQMWFEESA-N. The full InChI is InChI=1S/C19H21N3O4/c20-17(24)14-8-3-4-9-15(14)21-16(23)10-5-11-22-18(25)12-6-1-2-7-13(12)19(22)26/h1-4,8-9,12-13H,5-7,10-11H2,(H2,20,24)(H,21,23)/t12-,13-/m0/s1.
What are the key properties of 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide?
2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide has a molecular weight of 355.39 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide is sourced from PubChem (CID 8817453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).