N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide

C22H30N2O5 — CID 46655434

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C22H30N2O5/c1-4-23(14-15-9-10-18(28-2)19(13-15)29-3)20(25)11-12-24-21(26)16-7-5-6-8-17(16)22(24)27/h9-10,13,16-17H,4-8,11-12,14H2,1-3H3
InChIKeyASRBTTAZAHHMIO-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.62
Rot. Bonds8

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

N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide (PubChem CID 46655434) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide
PubChem CID46655434
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C22H30N2O5/c1-4-23(14-15-9-10-18(28-2)19(13-15)29-3)20(25)11-12-24-21(26)16-7-5-6-8-17(16)22(24)27/h9-10,13,16-17H,4-8,11-12,14H2,1-3H3
InChIKeyASRBTTAZAHHMIO-UHFFFAOYSA-N
XLogP2.62
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 25387610
(2-methoxy-4-methylphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8862828
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpropanamide
CID 24682483
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide
CID 78808087
(3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 96564616
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 92801693
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 8626885
methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate
CID 8840326
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-(4-oxoquinazolin-3-yl)propanamide
CID 51272719
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxyphenyl)-N-ethylacetamide
CID 78808317
3-cyclopropyl-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea
CID 86916160
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide
CID 86953472

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide (CID 46655434) is N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide is CCN(Cc1ccc(OC)c(OC)c1)C(=O)CCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide?
The InChIKey is ASRBTTAZAHHMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-4-23(14-15-9-10-18(28-2)19(13-15)29-3)20(25)11-12-24-21(26)16-7-5-6-8-17(16)22(24)27/h9-10,13,16-17H,4-8,11-12,14H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide?
N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide has a molecular weight of 402.49 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide is sourced from PubChem (CID 46655434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).