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

C24H30N2O5 — CID 108547169

IUPAC2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCCN(C(=O)COc3ccccc3OC)CC2)cc1
InChIInChI=1S/C24H30N2O5/c1-3-30-20-11-9-19(10-12-20)17-23(27)25-13-6-14-26(16-15-25)24(28)18-31-22-8-5-4-7-21(22)29-2/h4-5,7-12H,3,6,13-18H2,1-2H3
InChIKeyKLQGGQZHSPZYMA-UHFFFAOYSA-N
MW426.51 g/mol
LogP2.78
Rot. Bonds8

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

2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 108547169) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
PubChem CID108547169
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCCN(C(=O)COc3ccccc3OC)CC2)cc1
InChIInChI=1S/C24H30N2O5/c1-3-30-20-11-9-19(10-12-20)17-23(27)25-13-6-14-26(16-15-25)24(28)18-31-22-8-5-4-7-21(22)29-2/h4-5,7-12H,3,6,13-18H2,1-2H3
InChIKeyKLQGGQZHSPZYMA-UHFFFAOYSA-N
XLogP2.78
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(4-ethoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108536870
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 108547925
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547153
2-(4-chlorophenyl)-1-[4-[2-(2-ethoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108568635
ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808925
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 108547165
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 108533983

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone (CID 108547169) is 2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone is CCOc1ccc(CC(=O)N2CCCN(C(=O)COc3ccccc3OC)CC2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is KLQGGQZHSPZYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-3-30-20-11-9-19(10-12-20)17-23(27)25-13-6-14-26(16-15-25)24(28)18-31-22-8-5-4-7-21(22)29-2/h4-5,7-12H,3,6,13-18H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 426.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108547169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).