N-(3-chlorophenyl)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]acetamide

C17H17ClN2O3 — CID 650561

IUPACN-(3-chlorophenyl)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]acetamide
SMILESCC(=O)N(CN1C(=O)C2CC=CCC2C1=O)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O3/c1-11(21)19(13-6-4-5-12(18)9-13)10-20-16(22)14-7-2-3-8-15(14)17(20)23/h2-6,9,14-15H,7-8,10H2,1H3
InChIKeyHDGPQAWKKAYKIX-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.60
Rot. Bonds3

About N-(3-chlorophenyl)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]acetamide

N-(3-chlorophenyl)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]acetamide (PubChem CID 650561) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]acetamide
PubChem CID650561
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC NameN-(3-chlorophenyl)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]acetamide
SMILESCC(=O)N(CN1C(=O)C2CC=CCC2C1=O)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O3/c1-11(21)19(13-6-4-5-12(18)9-13)10-20-16(22)14-7-2-3-8-15(14)17(20)23/h2-6,9,14-15H,7-8,10H2,1H3
InChIKeyHDGPQAWKKAYKIX-UHFFFAOYSA-N
XLogP2.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.60
H-Bond Donors ≤ 50
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-(3,4-dichlorophenyl)-N-[(2,5-dioxopyrrolidin-1-yl)methyl]acetamide
CID 818168
N-(3-chlorophenyl)-N-[(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)methyl]acetamide
CID 3116643
5-[3-[4-(3-Chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 134368738
N-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanamide
CID 6462805
N-[2-{4-(3-Chlorophenyl)-piperazin-1-yl}-ethyl]-3-cyclohexyl-pyrrolidine-2,5-dione
CID 25269976
1-(3-Chlorophenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]imidazolidin-2-one
CID 45271510
1-(3-Chlorophenyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]imidazolidin-2-one
CID 45272426
(5S)-3-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-methylimidazolidine-2,4-dione
CID 155555575
N-(3-chlorophenyl)-N-[(2,5-dioxopyrrolidin-1-yl)methyl]acetamide
CID 617161
N-(2-chlorophenyl)-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanamide
CID 6462883
2-(4-Chlorophenyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 142653
2-Pyrrolidinone, 1-((4-(3-chlorophenyl)-1-piperazinyl)methyl)-
CID 3021275

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]acetamide (CID 650561) is N-(3-chlorophenyl)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]acetamide is CC(=O)N(CN1C(=O)C2CC=CCC2C1=O)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]acetamide?
The InChIKey is HDGPQAWKKAYKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-11(21)19(13-6-4-5-12(18)9-13)10-20-16(22)14-7-2-3-8-15(14)17(20)23/h2-6,9,14-15H,7-8,10H2,1H3.
What are the key properties of N-(3-chlorophenyl)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]acetamide?
N-(3-chlorophenyl)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]acetamide has a molecular weight of 332.79 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]acetamide is sourced from PubChem (CID 650561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).