1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone

C24H30N2O6 — CID 108546426

IUPAC1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCCOc1ccccc1OCC(=O)N1CCCN(C(=O)COc2ccccc2OC)CC1
InChIInChI=1S/C24H30N2O6/c1-3-30-21-11-6-7-12-22(21)32-18-24(28)26-14-8-13-25(15-16-26)23(27)17-31-20-10-5-4-9-19(20)29-2/h4-7,9-12H,3,8,13-18H2,1-2H3
InChIKeyDIFCTOGUCHICGI-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.61
Rot. Bonds9

About 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone

1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone (PubChem CID 108546426) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
PubChem CID108546426
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCCOc1ccccc1OCC(=O)N1CCCN(C(=O)COc2ccccc2OC)CC1
InChIInChI=1S/C24H30N2O6/c1-3-30-21-11-6-7-12-22(21)32-18-24(28)26-14-8-13-25(15-16-26)23(27)17-31-20-10-5-4-9-19(20)29-2/h4-7,9-12H,3,8,13-18H2,1-2H3
InChIKeyDIFCTOGUCHICGI-UHFFFAOYSA-N
XLogP2.61
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone with MolForge

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Related Compounds

2-(4-ethoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108536870
2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108547169
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 108547925
1-[4-[2-(2-ethoxyphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108568632
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050367
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808662
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108544654
4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide
CID 2050365
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 78849865
2-(2-methoxyphenoxy)-1-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078931
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385
2-(2-methoxyphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547210

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone (CID 108546426) is 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone is CCOc1ccccc1OCC(=O)N1CCCN(C(=O)COc2ccccc2OC)CC1.
What is the InChIKey of 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone?
The InChIKey is DIFCTOGUCHICGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-3-30-21-11-6-7-12-22(21)32-18-24(28)26-14-8-13-25(15-16-26)23(27)17-31-20-10-5-4-9-19(20)29-2/h4-7,9-12H,3,8,13-18H2,1-2H3.
What are the key properties of 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone?
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone has a molecular weight of 442.51 g/mol, XLogP of 2.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone is sourced from PubChem (CID 108546426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).