2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propylacetamide

C25H36N2O5 — CID 55333044

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propylacetamide
SMILESCCCOc1ccc(CN(CCC)C(=O)CN2C(=O)C3CCCCC3C2=O)cc1OCC
InChIInChI=1S/C25H36N2O5/c1-4-13-26(16-18-11-12-21(32-14-5-2)22(15-18)31-6-3)23(28)17-27-24(29)19-9-7-8-10-20(19)25(27)30/h11-12,15,19-20H,4-10,13-14,16-17H2,1-3H3
InChIKeyKCHDGYWCDOXZLL-UHFFFAOYSA-N
MW444.57 g/mol
LogP3.79
Rot. Bonds11

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

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propylacetamide (PubChem CID 55333044) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propylacetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propylacetamide
PubChem CID55333044
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propylacetamide
SMILESCCCOc1ccc(CN(CCC)C(=O)CN2C(=O)C3CCCCC3C2=O)cc1OCC
InChIInChI=1S/C25H36N2O5/c1-4-13-26(16-18-11-12-21(32-14-5-2)22(15-18)31-6-3)23(28)17-27-24(29)19-9-7-8-10-20(19)25(27)30/h11-12,15,19-20H,4-10,13-14,16-17H2,1-3H3
InChIKeyKCHDGYWCDOXZLL-UHFFFAOYSA-N
XLogP3.79
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.79
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

N-[(3-ethoxy-4-propoxyphenyl)methyl]-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-propylacetamide
CID 55442527
N-[(3-ethoxy-4-propoxyphenyl)methyl]-2-methylsulfanyl-N-propylpropanamide
CID 55686789
2-(2-ethoxyphenoxy)-N-[(3-methoxy-4-propoxyphenyl)methyl]-N-propylacetamide
CID 55332541
2-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propoxyphenyl)methyl]-N-propylacetamide
CID 55332838
(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
2-amino-N-[(3-methoxy-4-propoxyphenyl)methyl]-N-propylacetamide;hydrochloride
CID 119268681
N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide
CID 46655434
N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-4-(pyrazol-1-ylmethyl)benzamide
CID 55502855
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4-dichlorophenyl)methyl]-N-(3-hydroxypropyl)acetamide
CID 98234498
N-[(3-ethoxy-4-propoxyphenyl)methyl]-2,6-dimethyl-N-propylpyridine-3-carboxamide
CID 55876114
2-(3-methoxy-4-methylphenyl)-N-[(3-methoxy-4-propoxyphenyl)methyl]-N-propylacetamide
CID 55455967

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propylacetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propylacetamide (CID 55333044) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propylacetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propylacetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propylacetamide is CCCOc1ccc(CN(CCC)C(=O)CN2C(=O)C3CCCCC3C2=O)cc1OCC.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propylacetamide?
The InChIKey is KCHDGYWCDOXZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-4-13-26(16-18-11-12-21(32-14-5-2)22(15-18)31-6-3)23(28)17-27-24(29)19-9-7-8-10-20(19)25(27)30/h11-12,15,19-20H,4-10,13-14,16-17H2,1-3H3.
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propylacetamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propylacetamide has a molecular weight of 444.57 g/mol, XLogP of 3.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propylacetamide is sourced from PubChem (CID 55333044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).