N-[[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methylphenyl)acetamide

C19H24N2O3 — CID 7124744

IUPACN-[[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methylphenyl)acetamide
SMILESCC(=O)N(CN1C(=O)[C@H]2CC[C@@H](C)C[C@H]2C1=O)c1ccc(C)cc1
InChIInChI=1S/C19H24N2O3/c1-12-4-7-15(8-5-12)20(14(3)22)11-21-18(23)16-9-6-13(2)10-17(16)19(21)24/h4-5,7-8,13,16-17H,6,9-11H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyIGQAEASXXJLBNC-XOKHGSTOSA-N
MW328.41 g/mol
LogP2.73
Rot. Bonds3

About N-[[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methylphenyl)acetamide

N-[[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methylphenyl)acetamide (PubChem CID 7124744) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is N-[[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methylphenyl)acetamide
PubChem CID7124744
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC NameN-[[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methylphenyl)acetamide
SMILESCC(=O)N(CN1C(=O)[C@H]2CC[C@@H](C)C[C@H]2C1=O)c1ccc(C)cc1
InChIInChI=1S/C19H24N2O3/c1-12-4-7-15(8-5-12)20(14(3)22)11-21-18(23)16-9-6-13(2)10-17(16)19(21)24/h4-5,7-8,13,16-17H,6,9-11H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyIGQAEASXXJLBNC-XOKHGSTOSA-N
XLogP2.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methoxyphenyl)acetamide
CID 6567386
N-[[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 92537927
N-[[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chlorophenyl)acetamide
CID 99725593
N-[[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(4-methylphenyl)acetamide
CID 98173487
N-[[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide
CID 98177310
N-[[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-methoxyphenyl)acetamide
CID 7124747
N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methylphenyl)acetamide
CID 124723291
N-[[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methylphenyl)acetamide
CID 98106107
(3aS,5R,7aS)-2-benzyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124713956
N-(4-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]acetamide
CID 98106069
N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-phenylacetamide
CID 98106110
(3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2179104

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of N-[[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methylphenyl)acetamide (CID 7124744) is N-[[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for N-[[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methylphenyl)acetamide is CC(=O)N(CN1C(=O)[C@H]2CC[C@@H](C)C[C@H]2C1=O)c1ccc(C)cc1.
What is the InChIKey of N-[[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methylphenyl)acetamide?
The InChIKey is IGQAEASXXJLBNC-XOKHGSTOSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-12-4-7-15(8-5-12)20(14(3)22)11-21-18(23)16-9-6-13(2)10-17(16)19(21)24/h4-5,7-8,13,16-17H,6,9-11H2,1-3H3/t13-,16+,17-/m1/s1.
What are the key properties of N-[[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methylphenyl)acetamide?
N-[[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methylphenyl)acetamide has a molecular weight of 328.41 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 7124744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).