N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

C25H28N2O6 — CID 26281389

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
SMILESCOCCCN1C(=O)C[C@@](CC(=O)NCc2ccc3c(c2)OCO3)(c2ccccc2C)C1=O
InChIInChI=1S/C25H28N2O6/c1-17-6-3-4-7-19(17)25(14-23(29)27(24(25)30)10-5-11-31-2)13-22(28)26-15-18-8-9-20-21(12-18)33-16-32-20/h3-4,6-9,12H,5,10-11,13-16H2,1-2H3,(H,26,28)/t25-/m0/s1
InChIKeyTZFUPCTUFMBINP-VWLOTQADSA-N
MW452.51 g/mol
LogP2.46
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (PubChem CID 26281389) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
PubChem CID26281389
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
SMILESCOCCCN1C(=O)C[C@@](CC(=O)NCc2ccc3c(c2)OCO3)(c2ccccc2C)C1=O
InChIInChI=1S/C25H28N2O6/c1-17-6-3-4-7-19(17)25(14-23(29)27(24(25)30)10-5-11-31-2)13-22(28)26-15-18-8-9-20-21(12-18)33-16-32-20/h3-4,6-9,12H,5,10-11,13-16H2,1-2H3,(H,26,28)/t25-/m0/s1
InChIKeyTZFUPCTUFMBINP-VWLOTQADSA-N
XLogP2.46
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 51046822
N-(3-indazol-1-ylpropyl)-2-[(3R)-1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 26352132
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)acetamide
CID 60647411
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 110767985
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881604
3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113117101
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 9036242
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-methoxyethoxy)anilino]acetamide
CID 52758367
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 42407469
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 8964172
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[2-(2-methylphenoxy)ethyl]amino]acetamide
CID 26425733
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061630

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (CID 26281389) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is COCCCN1C(=O)C[C@@](CC(=O)NCc2ccc3c(c2)OCO3)(c2ccccc2C)C1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
The InChIKey is TZFUPCTUFMBINP-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-17-6-3-4-7-19(17)25(14-23(29)27(24(25)30)10-5-11-31-2)13-22(28)26-15-18-8-9-20-21(12-18)33-16-32-20/h3-4,6-9,12H,5,10-11,13-16H2,1-2H3,(H,26,28)/t25-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide has a molecular weight of 452.51 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 26281389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).