2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone

C22H25Cl2N3O3 — CID 108546866

IUPAC2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone
SMILESCN(C)c1ccc(C(=O)N2CCCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C22H25Cl2N3O3/c1-25(2)18-7-4-16(5-8-18)22(29)27-11-3-10-26(12-13-27)21(28)15-30-20-9-6-17(23)14-19(20)24/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyDUVOKPHWOZEMGI-UHFFFAOYSA-N
MW450.37 g/mol
LogP3.81
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 108546866) has the molecular formula C22H25Cl2N3O3 and a molecular weight of 450.37 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone
PubChem CID108546866
Molecular FormulaC22H25Cl2N3O3
Molecular Weight450.37 g/mol
Exact Mass449.13
IUPAC Name2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone
SMILESCN(C)c1ccc(C(=O)N2CCCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C22H25Cl2N3O3/c1-25(2)18-7-4-16(5-8-18)22(29)27-11-3-10-26(12-13-27)21(28)15-30-20-9-6-17(23)14-19(20)24/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyDUVOKPHWOZEMGI-UHFFFAOYSA-N
XLogP3.81
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
2-(2,4-dichlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 108536090
2-(2,4-dichlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108536095
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 108535698
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 39711810
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700
2-(2,4-dichlorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108536091
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108544814
2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750016
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086
2-(4-chlorophenyl)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 110365210
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819731

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone (CID 108546866) is 2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone is CN(C)c1ccc(C(=O)N2CCCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is DUVOKPHWOZEMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3/c1-25(2)18-7-4-16(5-8-18)22(29)27-11-3-10-26(12-13-27)21(28)15-30-20-9-6-17(23)14-19(20)24/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 450.37 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108546866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).