1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione

C26H32N2O4 — CID 108546043

IUPAC1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCN(C(=O)COc3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C26H32N2O4/c1-19-8-10-22(11-9-19)23(29)12-13-25(30)27-14-5-15-28(17-16-27)26(31)18-32-24-7-4-6-20(2)21(24)3/h4,6-11H,5,12-18H2,1-3H3
InChIKeyWQWRMFMTYSKNKO-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.71
Rot. Bonds7

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

1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 108546043) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
PubChem CID108546043
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCN(C(=O)COc3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C26H32N2O4/c1-19-8-10-22(11-9-19)23(29)12-13-25(30)27-14-5-15-28(17-16-27)26(31)18-32-24-7-4-6-20(2)21(24)3/h4,6-11H,5,12-18H2,1-3H3
InChIKeyWQWRMFMTYSKNKO-UHFFFAOYSA-N
XLogP3.71
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione 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]-3-(4-methylphenyl)propan-1-one
CID 108546546
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546080
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 134039071
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546084
1-[4-(2-methoxyacetyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535244
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108540659
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108535718
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39572448

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione (CID 108546043) is 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione is Cc1ccc(C(=O)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]-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is WQWRMFMTYSKNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-19-8-10-22(11-9-19)23(29)12-13-25(30)27-14-5-15-28(17-16-27)26(31)18-32-24-7-4-6-20(2)21(24)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]-4-(4-methylphenyl)butane-1,4-dione?
1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 436.55 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 108546043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).