2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone

C25H32N2O4 — CID 108546513

IUPAC2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCCN(C(=O)COc3cccc(C)c3C)CC2)c1C
InChIInChI=1S/C25H32N2O4/c1-18-8-5-10-22(20(18)3)30-16-24(28)26-12-7-13-27(15-14-26)25(29)17-31-23-11-6-9-19(2)21(23)4/h5-6,8-11H,7,12-17H2,1-4H3
InChIKeyLAVMMUITZXRGBE-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.44
Rot. Bonds6

About 2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone

2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 108546513) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
PubChem CID108546513
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCCN(C(=O)COc3cccc(C)c3C)CC2)c1C
InChIInChI=1S/C25H32N2O4/c1-18-8-5-10-22(20(18)3)30-16-24(28)26-12-7-13-27(15-14-26)25(29)17-31-23-11-6-9-19(2)21(23)4/h5-6,8-11H,7,12-17H2,1-4H3
InChIKeyLAVMMUITZXRGBE-UHFFFAOYSA-N
XLogP3.44
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108546546
1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546043
2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108546530
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
1-(4-cyclopentylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 18456277
2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 37387185
1-(4-aminopiperidin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 82042517
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108546567
N-[3-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108546521
2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 108533699
2-(2,3-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 934031

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone (CID 108546513) is 2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCCN(C(=O)COc3cccc(C)c3C)CC2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is LAVMMUITZXRGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-18-8-5-10-22(20(18)3)30-16-24(28)26-12-7-13-27(15-14-26)25(29)17-31-23-11-6-9-19(2)21(23)4/h5-6,8-11H,7,12-17H2,1-4H3.
What are the key properties of 2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 424.54 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108546513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).