N-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide

C18H19ClN2O3 — CID 6462805

IUPACN-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C18H19ClN2O3/c1-11-14(19)7-4-8-15(11)20-16(22)9-10-21-17(23)12-5-2-3-6-13(12)18(21)24/h2-4,7-8,12-13H,5-6,9-10H2,1H3,(H,20,22)
InChIKeyCNDFCAWZTVBEQG-UHFFFAOYSA-N
MW346.81 g/mol
LogP2.93
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide

N-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide (PubChem CID 6462805) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
PubChem CID6462805
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC NameN-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C18H19ClN2O3/c1-11-14(19)7-4-8-15(11)20-16(22)9-10-21-17(23)12-5-2-3-6-13(12)18(21)24/h2-4,7-8,12-13H,5-6,9-10H2,1H3,(H,20,22)
InChIKeyCNDFCAWZTVBEQG-UHFFFAOYSA-N
XLogP2.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.93
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

N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 534602
1-Cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 623482
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 883553
1-[3-(3-Chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 883576
N-(3-chlorophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 571477
N-(3-chlorophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 3112066
1-benzyl-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3354062
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 3371875
2-acetyl-N-(4-chlorophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 3603561
N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 5305509
4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-(3-methylphenyl)butanamide
CID 6463056
4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-(2-methylphenyl)butanamide
CID 6464187

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide (CID 6462805) is N-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide is Cc1c(Cl)cccc1NC(=O)CCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The InChIKey is CNDFCAWZTVBEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-11-14(19)7-4-8-15(11)20-16(22)9-10-21-17(23)12-5-2-3-6-13(12)18(21)24/h2-4,7-8,12-13H,5-6,9-10H2,1H3,(H,20,22).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
N-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide has a molecular weight of 346.81 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 6462805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).