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

C23H28N2O4 — CID 108543835

IUPAC2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)COc3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-17-5-10-21(18(2)15-17)29-16-22(26)24-11-4-12-25(14-13-24)23(27)19-6-8-20(28-3)9-7-19/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyDJAGAPUREGWBCD-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.07
Rot. Bonds5

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

2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108543835) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108543835
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)COc3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-17-5-10-21(18(2)15-17)29-16-22(26)24-11-4-12-25(14-13-24)23(27)19-6-8-20(28-3)9-7-19/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyDJAGAPUREGWBCD-UHFFFAOYSA-N
XLogP3.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543854
2-(2,4-dimethylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 108568076
2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108534571
1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 108544831
2-(2,5-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110802481
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39572448
1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108543863
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
CID 108533513
1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 108533811
3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545443
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 108533479
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-propylphenoxy)ethanone
CID 108544009

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone (CID 108543835) is 2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone is COc1ccc(C(=O)N2CCCN(C(=O)COc3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is DJAGAPUREGWBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-17-5-10-21(18(2)15-17)29-16-22(26)24-11-4-12-25(14-13-24)23(27)19-6-8-20(28-3)9-7-19/h5-10,15H,4,11-14,16H2,1-3H3.
What are the key properties of 2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 396.49 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108543835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).