N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide

C28H26N2O6 — CID 23803585

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide
SMILESCCOc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc3C)C2=O)cc1
InChIInChI=1S/C28H26N2O6/c1-3-34-21-11-9-20(10-12-21)30-26(31)15-23(28(30)33)29(27(32)22-7-5-4-6-18(22)2)16-19-8-13-24-25(14-19)36-17-35-24/h4-14,23H,3,15-17H2,1-2H3
InChIKeyDNPFMHVMQKDYRX-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.10
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide (PubChem CID 23803585) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide
PubChem CID23803585
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide
SMILESCCOc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc3C)C2=O)cc1
InChIInChI=1S/C28H26N2O6/c1-3-34-21-11-9-20(10-12-21)30-26(31)15-23(28(30)33)29(27(32)22-7-5-4-6-18(22)2)16-19-8-13-24-25(14-19)36-17-35-24/h4-14,23H,3,15-17H2,1-2H3
InChIKeyDNPFMHVMQKDYRX-UHFFFAOYSA-N
XLogP4.10
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide
CID 23803634
N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide
CID 2867351
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23915145
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetamide
CID 1036096
[4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23774398
1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea
CID 98122631
ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23831012
N-benzyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23887067
ethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23944553
(E)-4-[1,3-benzodioxol-5-ylmethyl-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 25246575
(E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 28660319
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]furan-2-carboxamide
CID 23971103

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide (CID 23803585) is N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide is CCOc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc3C)C2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide?
The InChIKey is DNPFMHVMQKDYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-3-34-21-11-9-20(10-12-21)30-26(31)15-23(28(30)33)29(27(32)22-7-5-4-6-18(22)2)16-19-8-13-24-25(14-19)36-17-35-24/h4-14,23H,3,15-17H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide has a molecular weight of 486.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 23803585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).