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

C19H23ClN2O3 — CID 92537927

IUPACN-[[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCC(=O)N(CN1C(=O)[C@H]2C[C@@H](C)CC[C@H]2C1=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H23ClN2O3/c1-11-4-7-15-16(8-11)19(25)22(18(15)24)10-21(13(3)23)14-6-5-12(2)17(20)9-14/h5-6,9,11,15-16H,4,7-8,10H2,1-3H3/t11-,15+,16-/m0/s1
InChIKeyLCZXKQIHHDFEFO-XZJROXQQSA-N
MW362.86 g/mol
LogP3.38
Rot. Bonds3

About 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

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 (PubChem CID 92537927) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID92537927
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC NameN-[[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCC(=O)N(CN1C(=O)[C@H]2C[C@@H](C)CC[C@H]2C1=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H23ClN2O3/c1-11-4-7-15-16(8-11)19(25)22(18(15)24)10-21(13(3)23)14-6-5-12(2)17(20)9-14/h5-6,9,11,15-16H,4,7-8,10H2,1-3H3/t11-,15+,16-/m0/s1
InChIKeyLCZXKQIHHDFEFO-XZJROXQQSA-N
XLogP3.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methoxyphenyl)acetamide
CID 6567386
2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2925900
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-(3,4-dimethylphenyl)-N-[[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]acetamide
CID 124715510
N-(3-chloro-4-methylphenyl)-N-[[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 124712736
N-(3-chloro-4-methylphenyl)-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]-2,2,2-trifluoroacetamide
CID 98106085
N-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide
CID 100807946
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
2-(N-acetyl-3-chloro-4-methylanilino)-N-cycloheptylacetamide
CID 113172228

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N(CN1C(=O)[C@H]2C[C@@H](C)CC[C@H]2C1=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is LCZXKQIHHDFEFO-XZJROXQQSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-11-4-7-15-16(8-11)19(25)22(18(15)24)10-21(13(3)23)14-6-5-12(2)17(20)9-14/h5-6,9,11,15-16H,4,7-8,10H2,1-3H3/t11-,15+,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 362.86 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92537927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).