N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide

C19H21NO4 — CID 26712228

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H21NO4/c1-2-14-4-7-16(8-5-14)24-13-19(21)20-15-6-9-17-18(12-15)23-11-3-10-22-17/h4-9,12H,2-3,10-11,13H2,1H3,(H,20,21)
InChIKeyBHMDVAPFABZNAD-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.43
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide (PubChem CID 26712228) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide
PubChem CID26712228
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H21NO4/c1-2-14-4-7-16(8-5-14)24-13-19(21)20-15-6-9-17-18(12-15)23-11-3-10-22-17/h4-9,12H,2-3,10-11,13H2,1H3,(H,20,21)
InChIKeyBHMDVAPFABZNAD-UHFFFAOYSA-N
XLogP3.43
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenoxy)acetamide
CID 17439785
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521
methyl 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]phenyl]acetate
CID 7695270
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]acetohydrazide
CID 18159237
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 31184797
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-indol-5-yloxy)acetamide
CID 167888440
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 110370546
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid
CID 2809500
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetamide
CID 5186215
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide
CID 18206805
N-(3,4-dichlorophenyl)-2-(4-ethylphenoxy)acetamide
CID 706860

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide (CID 26712228) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide is CCc1ccc(OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide?
The InChIKey is BHMDVAPFABZNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-14-4-7-16(8-5-14)24-13-19(21)20-15-6-9-17-18(12-15)23-11-3-10-22-17/h4-9,12H,2-3,10-11,13H2,1H3,(H,20,21).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide has a molecular weight of 327.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide is sourced from PubChem (CID 26712228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).