N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide

C25H34N2O5 — CID 55350879

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
SMILESCOc1ccc(CCN(C)C(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)cc1OC
InChIInChI=1S/C25H34N2O5/c1-16(2)14-20(27-23(28)18-8-6-7-9-19(18)24(27)29)25(30)26(3)13-12-17-10-11-21(31-4)22(15-17)32-5/h6-7,10-11,15-16,18-20H,8-9,12-14H2,1-5H3
InChIKeyXMUZOLDMDVWZSX-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.07
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide (PubChem CID 55350879) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
PubChem CID55350879
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
SMILESCOc1ccc(CCN(C)C(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)cc1OC
InChIInChI=1S/C25H34N2O5/c1-16(2)14-20(27-23(28)18-8-6-7-9-19(18)24(27)29)25(30)26(3)13-12-17-10-11-21(31-4)22(15-17)32-5/h6-7,10-11,15-16,18-20H,8-9,12-14H2,1-5H3
InChIKeyXMUZOLDMDVWZSX-UHFFFAOYSA-N
XLogP3.07
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide
CID 43035456
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 11944398
(3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6363602
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide
CID 129420072
N-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
CID 102554723
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide
CID 99774587
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
CID 51336490
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 25387610
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 42892587
methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 163728609
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylmorpholine-4-carboxamide
CID 658810
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3556842

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide (CID 55350879) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide is COc1ccc(CCN(C)C(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide?
The InChIKey is XMUZOLDMDVWZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-16(2)14-20(27-23(28)18-8-6-7-9-19(18)24(27)29)25(30)26(3)13-12-17-10-11-21(31-4)22(15-17)32-5/h6-7,10-11,15-16,18-20H,8-9,12-14H2,1-5H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide has a molecular weight of 442.56 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide is sourced from PubChem (CID 55350879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).