1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one

C25H32N2O3 — CID 108546546

IUPAC1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCN(C(=O)COc3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C25H32N2O3/c1-19-8-10-22(11-9-19)12-13-24(28)26-14-5-15-27(17-16-26)25(29)18-30-23-7-4-6-20(2)21(23)3/h4,6-11H,5,12-18H2,1-3H3
InChIKeyQKULFTAWJTVPHM-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.68
Rot. Bonds6

About 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one

1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 108546546) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID108546546
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCN(C(=O)COc3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C25H32N2O3/c1-19-8-10-22(11-9-19)12-13-24(28)26-14-5-15-27(17-16-26)25(29)18-30-23-7-4-6-20(2)21(23)3/h4,6-11H,5,12-18H2,1-3H3
InChIKeyQKULFTAWJTVPHM-UHFFFAOYSA-N
XLogP3.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546043
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547860
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547863
2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108546530
1-(4-cyclopentylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 18456277
2-(2-methylphenoxy)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297256
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one (CID 108546546) is 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one is Cc1ccc(CCC(=O)N2CCCN(C(=O)COc3cccc(C)c3C)CC2)cc1.
What is the InChIKey of 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is QKULFTAWJTVPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-19-8-10-22(11-9-19)12-13-24(28)26-14-5-15-27(17-16-26)25(29)18-30-23-7-4-6-20(2)21(23)3/h4,6-11H,5,12-18H2,1-3H3.
What are the key properties of 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 408.54 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 108546546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).