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

C20H24Cl2N2O4 — CID 98234498

IUPAC2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)N(CCCO)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24Cl2N2O4/c21-16-7-6-13(10-17(16)22)11-23(8-3-9-25)18(26)12-24-19(27)14-4-1-2-5-15(14)20(24)28/h6-7,10,14-15,25H,1-5,8-9,11-12H2/t14-,15+
InChIKeyNBGBHYQDHLNULT-GASCZTMLSA-N
MW427.33 g/mol
LogP2.88
Rot. Bonds7

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

2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)acetamide (PubChem CID 98234498) has the molecular formula C20H24Cl2N2O4 and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)acetamide
PubChem CID98234498
Molecular FormulaC20H24Cl2N2O4
Molecular Weight427.33 g/mol
Exact Mass426.11
IUPAC Name2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)N(CCCO)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24Cl2N2O4/c21-16-7-6-13(10-17(16)22)11-23(8-3-9-25)18(26)12-24-19(27)14-4-1-2-5-15(14)20(24)28/h6-7,10,14-15,25H,1-5,8-9,11-12H2/t14-,15+
InChIKeyNBGBHYQDHLNULT-GASCZTMLSA-N
XLogP2.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibenzyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 78764902
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propylacetamide
CID 55333044
2-[4-[[(3,4-dichlorophenyl)methyl-(3-hydroxypropyl)carbamoyl]amino]piperidin-1-yl]acetamide
CID 86884721
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2984474
N-[(3,4-dichlorophenyl)methyl]-N-(2-hydroxyethyl)-2-(oxan-4-yl)acetamide
CID 75470667
N-[(3,4-dichlorophenyl)methyl]-N-ethyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
CID 55978200
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 92801693
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 55900273
N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
CID 134054810
1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea
CID 47076618
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 78727003
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 8571645

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)acetamide?
The IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)acetamide (CID 98234498) is 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)acetamide.
What is the SMILES notation for 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)acetamide?
The canonical SMILES for 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)acetamide is O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)N(CCCO)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)acetamide?
The InChIKey is NBGBHYQDHLNULT-GASCZTMLSA-N. The full InChI is InChI=1S/C20H24Cl2N2O4/c21-16-7-6-13(10-17(16)22)11-23(8-3-9-25)18(26)12-24-19(27)14-4-1-2-5-15(14)20(24)28/h6-7,10,14-15,25H,1-5,8-9,11-12H2/t14-,15+.
What are the key properties of 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)acetamide?
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)acetamide has a molecular weight of 427.33 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)acetamide is sourced from PubChem (CID 98234498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).