2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide

C22H19Cl3N2O3 — CID 2984474

IUPAC2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
SMILESO=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C22H19Cl3N2O3/c23-17-8-4-3-7-16(17)20(28)26(12-13-9-10-18(24)19(25)11-13)27-21(29)14-5-1-2-6-15(14)22(27)30/h3-4,7-11,14-15H,1-2,5-6,12H2
InChIKeyKLTSTBMEWMKVDE-UHFFFAOYSA-N
MW465.76 g/mol
LogP5.38
Rot. Bonds4

About 2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide

2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide (PubChem CID 2984474) has the molecular formula C22H19Cl3N2O3 and a molecular weight of 465.76 g/mol. Its IUPAC name is 2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
PubChem CID2984474
Molecular FormulaC22H19Cl3N2O3
Molecular Weight465.76 g/mol
Exact Mass464.05
IUPAC Name2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
SMILESO=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C22H19Cl3N2O3/c23-17-8-4-3-7-16(17)20(28)26(12-13-9-10-18(24)19(25)11-13)27-21(29)14-5-1-2-6-15(14)22(27)30/h3-4,7-11,14-15H,1-2,5-6,12H2
InChIKeyKLTSTBMEWMKVDE-UHFFFAOYSA-N
XLogP5.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.76
LogP ≤ 55.38
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

2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 124715333
N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 7366957
N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 124579351
N-[(4-bromophenyl)methyl]-2-chloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98166783
N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide
CID 2301851
4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 124558229
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
N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 2233137
N-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide
CID 124579112
N-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(2-chlorophenyl)methyl]benzamide
CID 124579111
N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide
CID 28985059
N-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorobenzamide
CID 2253575

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide?
The IUPAC name of 2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide (CID 2984474) is 2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide is O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide?
The InChIKey is KLTSTBMEWMKVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N2O3/c23-17-8-4-3-7-16(17)20(28)26(12-13-9-10-18(24)19(25)11-13)27-21(29)14-5-1-2-6-15(14)22(27)30/h3-4,7-11,14-15H,1-2,5-6,12H2.
What are the key properties of 2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide?
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide has a molecular weight of 465.76 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide is sourced from PubChem (CID 2984474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).