N-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

C18H18Cl2N2O3 — CID 3157341

IUPACN-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCCC1C=CCC2C(=O)N(CC(=O)Nc3ccc(Cl)c(Cl)c3)C(=O)C12
InChIInChI=1S/C18H18Cl2N2O3/c1-2-10-4-3-5-12-16(10)18(25)22(17(12)24)9-15(23)21-11-6-7-13(19)14(20)8-11/h3-4,6-8,10,12,16H,2,5,9H2,1H3,(H,21,23)
InChIKeyLQRUMGGMHSEQQW-UHFFFAOYSA-N
MW381.26 g/mol
LogP3.52
Rot. Bonds4

About N-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

N-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (PubChem CID 3157341) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
PubChem CID3157341
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC NameN-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCCC1C=CCC2C(=O)N(CC(=O)Nc3ccc(Cl)c(Cl)c3)C(=O)C12
InChIInChI=1S/C18H18Cl2N2O3/c1-2-10-4-3-5-12-16(10)18(25)22(17(12)24)9-15(23)21-11-6-7-13(19)14(20)8-11/h3-4,6-8,10,12,16H,2,5,9H2,1H3,(H,21,23)
InChIKeyLQRUMGGMHSEQQW-UHFFFAOYSA-N
XLogP3.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (CID 3157341) is N-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is CCC1C=CCC2C(=O)N(CC(=O)Nc3ccc(Cl)c(Cl)c3)C(=O)C12.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The InChIKey is LQRUMGGMHSEQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c1-2-10-4-3-5-12-16(10)18(25)22(17(12)24)9-15(23)21-11-6-7-13(19)14(20)8-11/h3-4,6-8,10,12,16H,2,5,9H2,1H3,(H,21,23).
What are the key properties of N-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
N-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide has a molecular weight of 381.26 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 3157341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).