N-(4-chlorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide

C22H19ClN2O3 — CID 2905188

IUPACN-(4-chlorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
SMILESCC1=CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(Cl)cc4)c3)C(=O)C2C1
InChIInChI=1S/C22H19ClN2O3/c1-13-5-10-18-19(11-13)22(28)25(21(18)27)17-4-2-3-14(12-17)20(26)24-16-8-6-15(23)7-9-16/h2-9,12,18-19H,10-11H2,1H3,(H,24,26)
InChIKeyVNKNQVPRCLMRFY-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.44
Rot. Bonds3

About N-(4-chlorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide

N-(4-chlorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (PubChem CID 2905188) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
PubChem CID2905188
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC NameN-(4-chlorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
SMILESCC1=CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(Cl)cc4)c3)C(=O)C2C1
InChIInChI=1S/C22H19ClN2O3/c1-13-5-10-18-19(11-13)22(28)25(21(18)27)17-4-2-3-14(12-17)20(26)24-16-8-6-15(23)7-9-16/h2-9,12,18-19H,10-11H2,1H3,(H,24,26)
InChIKeyVNKNQVPRCLMRFY-UHFFFAOYSA-N
XLogP4.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.44
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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Related Compounds

Phthalimide, N-(p-chlorophenyl)-
CID 81867
Benzamide, N-(4-chlorophenyl)-
CID 96646
N-(3-Chlorophenyl)-phthalimide
CID 504333
4-Chloro-M-benzotoluidide
CID 348519
3-[(4-chlorobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664124
N-(4-Amino-o-tolyl)-4-chlorophthalimide
CID 93991
N-(4-chlorophenyl)-4-methylbenzamide
CID 723112
4'-Chloro-M-toluanilide
CID 763862
Cambridge id 5658614
CID 867569
N-(2-chlorophenyl)-3-[(cyclopentylcarbonyl)amino]benzamide
CID 838110
3-chloro-N-[4-(pyrrolidin-1-yl)phenyl]benzamide
CID 960879
2-Chloro-N-(3,4-dimethylphenyl)-5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzamide
CID 616498

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The IUPAC name of N-(4-chlorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (CID 2905188) is N-(4-chlorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The canonical SMILES for N-(4-chlorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is CC1=CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(Cl)cc4)c3)C(=O)C2C1.
What is the InChIKey of N-(4-chlorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The InChIKey is VNKNQVPRCLMRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-13-5-10-18-19(11-13)22(28)25(21(18)27)17-4-2-3-14(12-17)20(26)24-16-8-6-15(23)7-9-16/h2-9,12,18-19H,10-11H2,1H3,(H,24,26).
What are the key properties of N-(4-chlorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
N-(4-chlorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide has a molecular weight of 394.86 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is sourced from PubChem (CID 2905188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).