3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide

C21H28N2O4 — CID 55431045

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCN(C)C(=O)CCN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C21H28N2O4/c1-15-7-9-16(10-8-15)27-14-13-22(2)19(24)11-12-23-20(25)17-5-3-4-6-18(17)21(23)26/h7-10,17-18H,3-6,11-14H2,1-2H3
InChIKeyRQMXLJOVDZSRKM-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.40
Rot. Bonds7

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide (PubChem CID 55431045) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
PubChem CID55431045
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCN(C)C(=O)CCN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C21H28N2O4/c1-15-7-9-16(10-8-15)27-14-13-22(2)19(24)11-12-23-20(25)17-5-3-4-6-18(17)21(23)26/h7-10,17-18H,3-6,11-14H2,1-2H3
InChIKeyRQMXLJOVDZSRKM-UHFFFAOYSA-N
XLogP2.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 47012630
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 27447917
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 2634483
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide
CID 55710540
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylpropanamide
CID 8501372
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpropanamide
CID 24682483
N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(propan-2-ylamino)propanamide
CID 60938139
2-[(1R)-cyclopent-2-en-1-yl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 51925470
2-amino-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 60937297
N-methyl-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 43035395
3-acetamido-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 47120479
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide
CID 8501081

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide (CID 55431045) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide is Cc1ccc(OCCN(C)C(=O)CCN2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide?
The InChIKey is RQMXLJOVDZSRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-15-7-9-16(10-8-15)27-14-13-22(2)19(24)11-12-23-20(25)17-5-3-4-6-18(17)21(23)26/h7-10,17-18H,3-6,11-14H2,1-2H3.
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide has a molecular weight of 372.47 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide is sourced from PubChem (CID 55431045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).