N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide

C20H22ClNO4 — CID 55467681

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1cccc(OCC(=O)Nc2cc3c(cc2Cl)OCCCO3)c1
InChIInChI=1S/C20H22ClNO4/c1-13(2)14-5-3-6-15(9-14)26-12-20(23)22-17-11-19-18(10-16(17)21)24-7-4-8-25-19/h3,5-6,9-11,13H,4,7-8,12H2,1-2H3,(H,22,23)
InChIKeyAZTRHBWJSBATBQ-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.64
Rot. Bonds5

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide (PubChem CID 55467681) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide
PubChem CID55467681
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1cccc(OCC(=O)Nc2cc3c(cc2Cl)OCCCO3)c1
InChIInChI=1S/C20H22ClNO4/c1-13(2)14-5-3-6-15(9-14)26-12-20(23)22-17-11-19-18(10-16(17)21)24-7-4-8-25-19/h3,5-6,9-11,13H,4,7-8,12H2,1-2H3,(H,22,23)
InChIKeyAZTRHBWJSBATBQ-UHFFFAOYSA-N
XLogP4.64
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide with MolForge

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 41163844
N-(5-amino-2-methylphenyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 16782919
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetamide
CID 30797857
N-(2-chlorophenyl)-2-[3-(1-hydroxyethyl)phenoxy]acetamide
CID 43504310
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methoxyphenyl)acetamide
CID 17413257
2-[3-[(1R)-1-aminoethyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 78930302
N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119618694
N',N'-dimethyl-2-(3-propan-2-ylphenoxy)acetohydrazide
CID 116820828
N-(4-amino-2,5-dichlorophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 50881877
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide
CID 38976932
2-[3-methyl-4-[[2-(3-propan-2-ylphenoxy)acetyl]amino]phenoxy]acetic acid
CID 119231617
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-fluorophenoxy)acetamide
CID 39820182

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide (CID 55467681) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide is CC(C)c1cccc(OCC(=O)Nc2cc3c(cc2Cl)OCCCO3)c1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide?
The InChIKey is AZTRHBWJSBATBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-13(2)14-5-3-6-15(9-14)26-12-20(23)22-17-11-19-18(10-16(17)21)24-7-4-8-25-19/h3,5-6,9-11,13H,4,7-8,12H2,1-2H3,(H,22,23).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide has a molecular weight of 375.85 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 55467681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).