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

C22H25BrN2O3 — CID 108544831

IUPAC1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)c3ccccc3Br)CC2)c(C)c1
InChIInChI=1S/C22H25BrN2O3/c1-16-8-9-20(17(2)14-16)28-15-21(26)24-10-5-11-25(13-12-24)22(27)18-6-3-4-7-19(18)23/h3-4,6-9,14H,5,10-13,15H2,1-2H3
InChIKeyRRICTEKOACKDDK-UHFFFAOYSA-N
MW445.36 g/mol
LogP3.82
Rot. Bonds4

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

1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone (PubChem CID 108544831) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone
PubChem CID108544831
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)c3ccccc3Br)CC2)c(C)c1
InChIInChI=1S/C22H25BrN2O3/c1-16-8-9-20(17(2)14-16)28-15-21(26)24-10-5-11-25(13-12-24)22(27)18-6-3-4-7-19(18)23/h3-4,6-9,14H,5,10-13,15H2,1-2H3
InChIKeyRRICTEKOACKDDK-UHFFFAOYSA-N
XLogP3.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543835
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535649
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid
CID 61379862
2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108534571
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 108534635
1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472
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-(2,4-dimethylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 108568076
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39712313
2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108534589

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone?
The IUPAC name of 1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone (CID 108544831) is 1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCCN(C(=O)c3ccccc3Br)CC2)c(C)c1.
What is the InChIKey of 1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone?
The InChIKey is RRICTEKOACKDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-16-8-9-20(17(2)14-16)28-15-21(26)24-10-5-11-25(13-12-24)22(27)18-6-3-4-7-19(18)23/h3-4,6-9,14H,5,10-13,15H2,1-2H3.
What are the key properties of 1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone?
1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone has a molecular weight of 445.36 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone is sourced from PubChem (CID 108544831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).