2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide

C20H23NO4S — CID 30965683

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCc1cccc(OCCNC(=O)CSc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C20H23NO4S/c1-15-4-2-5-16(12-15)23-11-8-21-20(22)14-26-17-6-7-18-19(13-17)25-10-3-9-24-18/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,21,22)
InChIKeyABQYHWBLRVUFBR-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.44
Rot. Bonds7

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide (PubChem CID 30965683) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide
PubChem CID30965683
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCc1cccc(OCCNC(=O)CSc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C20H23NO4S/c1-15-4-2-5-16(12-15)23-11-8-21-20(22)14-26-17-6-7-18-19(13-17)25-10-3-9-24-18/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,21,22)
InChIKeyABQYHWBLRVUFBR-UHFFFAOYSA-N
XLogP3.44
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenyl)sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 46810946
2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide
CID 26579562
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(propylcarbamoyl)acetamide
CID 7976626
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 26548129
N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652551
N-[2-(3-methylphenoxy)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 51184240
N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652758
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 38156912
N-[2-(3-methylphenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 17415718
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 46810808
2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 55918860
N-(2,6-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976693

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide (CID 30965683) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide is Cc1cccc(OCCNC(=O)CSc2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide?
The InChIKey is ABQYHWBLRVUFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-15-4-2-5-16(12-15)23-11-8-21-20(22)14-26-17-6-7-18-19(13-17)25-10-3-9-24-18/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,21,22).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide has a molecular weight of 373.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 30965683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).