3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one

C25H32N2O5 — CID 108547719

IUPAC3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CCCN(C(=O)COc3ccccc3)CC2)cc1OC
InChIInChI=1S/C25H32N2O5/c1-3-31-22-12-10-20(18-23(22)30-2)11-13-24(28)26-14-7-15-27(17-16-26)25(29)19-32-21-8-5-4-6-9-21/h4-6,8-10,12,18H,3,7,11,13-17,19H2,1-2H3
InChIKeyUFRWXEQGRCMYTI-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.17
Rot. Bonds9

About 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one

3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108547719) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID108547719
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CCCN(C(=O)COc3ccccc3)CC2)cc1OC
InChIInChI=1S/C25H32N2O5/c1-3-31-22-12-10-20(18-23(22)30-2)11-13-24(28)26-14-7-15-27(17-16-26)25(29)19-32-21-8-5-4-6-9-21/h4-6,8-10,12,18H,3,7,11,13-17,19H2,1-2H3
InChIKeyUFRWXEQGRCMYTI-UHFFFAOYSA-N
XLogP3.17
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876
1-[4-[2-(2-ethoxyphenoxy)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 48866992
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one
CID 108534071
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55660795
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547509
2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108547169
3-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546674
2-(4-ethoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108536870
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108545277
1-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547888
[4-[4-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929571

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one (CID 108547719) is 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one is CCOc1ccc(CCC(=O)N2CCCN(C(=O)COc3ccccc3)CC2)cc1OC.
What is the InChIKey of 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is UFRWXEQGRCMYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-3-31-22-12-10-20(18-23(22)30-2)11-13-24(28)26-14-7-15-27(17-16-26)25(29)19-32-21-8-5-4-6-9-21/h4-6,8-10,12,18H,3,7,11,13-17,19H2,1-2H3.
What are the key properties of 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one?
3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 440.54 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108547719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).