N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide

C27H24N2O6 — CID 55341064

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C27H24N2O6/c1-2-33-22-12-11-17(15-29-26(31)19-7-3-4-8-20(19)27(29)32)13-21(22)25(30)28-14-18-16-34-23-9-5-6-10-24(23)35-18/h3-13,18H,2,14-16H2,1H3,(H,28,30)
InChIKeyCDCUXVPKXBLBBG-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.45
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide (PubChem CID 55341064) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide
PubChem CID55341064
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C27H24N2O6/c1-2-33-22-12-11-17(15-29-26(31)19-7-3-4-8-20(19)27(29)32)13-21(22)25(30)28-14-18-16-34-23-9-5-6-10-24(23)35-18/h3-13,18H,2,14-16H2,1H3,(H,28,30)
InChIKeyCDCUXVPKXBLBBG-UHFFFAOYSA-N
XLogP3.45
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide
CID 8872749
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224613
N-cycloheptyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide
CID 7927858
N-cyclooctyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide
CID 2533311
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(3-methylbutyl)benzamide
CID 26253288
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxy-3-methylbenzamide
CID 86937944
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 7924872
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[(4-ethoxy-3-methoxyphenyl)methyl]benzamide
CID 55659737
N-cyclohexyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-methylbenzamide
CID 27670598
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(2-thiophen-2-ylethyl)benzamide
CID 27770108
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 7433078
3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethoxybenzamide
CID 100583600

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide (CID 55341064) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide is CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide?
The InChIKey is CDCUXVPKXBLBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-2-33-22-12-11-17(15-29-26(31)19-7-3-4-8-20(19)27(29)32)13-21(22)25(30)28-14-18-16-34-23-9-5-6-10-24(23)35-18/h3-13,18H,2,14-16H2,1H3,(H,28,30).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide has a molecular weight of 472.50 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzamide is sourced from PubChem (CID 55341064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).