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

C18H21ClN2O3 — CID 99725593

IUPACN-[[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chlorophenyl)acetamide
SMILESCC(=O)N(CN1C(=O)[C@H]2CC[C@H](C)C[C@@H]2C1=O)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN2O3/c1-11-6-7-15-16(8-11)18(24)21(17(15)23)10-20(12(2)22)14-5-3-4-13(19)9-14/h3-5,9,11,15-16H,6-8,10H2,1-2H3/t11-,15-,16-/m0/s1
InChIKeyRAVZPKQROICIAF-UVBJJODRSA-N
MW348.83 g/mol
LogP3.07
Rot. Bonds3

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

N-[[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chlorophenyl)acetamide (PubChem CID 99725593) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is N-[[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chlorophenyl)acetamide
PubChem CID99725593
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC NameN-[[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chlorophenyl)acetamide
SMILESCC(=O)N(CN1C(=O)[C@H]2CC[C@H](C)C[C@@H]2C1=O)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN2O3/c1-11-6-7-15-16(8-11)18(24)21(17(15)23)10-20(12(2)22)14-5-3-4-13(19)9-14/h3-5,9,11,15-16H,6-8,10H2,1-2H3/t11-,15-,16-/m0/s1
InChIKeyRAVZPKQROICIAF-UVBJJODRSA-N
XLogP3.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 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) is N-[[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for N-[[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for N-[[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chlorophenyl)acetamide is CC(=O)N(CN1C(=O)[C@H]2CC[C@H](C)C[C@@H]2C1=O)c1cccc(Cl)c1.
What is the InChIKey of N-[[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chlorophenyl)acetamide?
The InChIKey is RAVZPKQROICIAF-UVBJJODRSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-11-6-7-15-16(8-11)18(24)21(17(15)23)10-20(12(2)22)14-5-3-4-13(19)9-14/h3-5,9,11,15-16H,6-8,10H2,1-2H3/t11-,15-,16-/m0/s1.
What are the key properties of N-[[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chlorophenyl)acetamide?
N-[[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chlorophenyl)acetamide has a molecular weight of 348.83 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 99725593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).