2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide

C22H26N2O5 — CID 42896332

IUPAC2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide
SMILESCC(C)C(NC(=O)COc1ccccc1C(N)=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H26N2O5/c1-14(2)21(15-8-9-18-19(12-15)28-11-5-10-27-18)24-20(25)13-29-17-7-4-3-6-16(17)22(23)26/h3-4,6-9,12,14,21H,5,10-11,13H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyVLENRESIQLFJQW-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.84
Rot. Bonds7

About 2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide

2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide (PubChem CID 42896332) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide.

Molecular Properties

Compound Name2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide
PubChem CID42896332
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide
SMILESCC(C)C(NC(=O)COc1ccccc1C(N)=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H26N2O5/c1-14(2)21(15-8-9-18-19(12-15)28-11-5-10-27-18)24-20(25)13-29-17-7-4-3-6-16(17)22(23)26/h3-4,6-9,12,14,21H,5,10-11,13H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyVLENRESIQLFJQW-UHFFFAOYSA-N
XLogP2.84
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide with MolForge

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Related Compounds

[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197632
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-methoxyphenoxy)acetamide
CID 7669767
2-(2-chlorophenoxy)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 9011762
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197539
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 45015101
2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 8808316
[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200289
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 9199734
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2,6-dimethylphenoxy)acetamide
CID 9258214
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2,6-dimethylphenoxy)acetamide
CID 18198354
[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 9198974
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 18293218

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide?
The IUPAC name of 2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide (CID 42896332) is 2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide.
What is the SMILES notation for 2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide?
The canonical SMILES for 2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide is CC(C)C(NC(=O)COc1ccccc1C(N)=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide?
The InChIKey is VLENRESIQLFJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14(2)21(15-8-9-18-19(12-15)28-11-5-10-27-18)24-20(25)13-29-17-7-4-3-6-16(17)22(23)26/h3-4,6-9,12,14,21H,5,10-11,13H2,1-2H3,(H2,23,26)(H,24,25).
What are the key properties of 2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide?
2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide has a molecular weight of 398.46 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide is sourced from PubChem (CID 42896332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).