2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone

C23H27ClN2O4 — CID 108546619

IUPAC2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1C
InChIInChI=1S/C23H27ClN2O4/c1-17-4-7-21(14-18(17)2)30-16-23(28)26-11-3-10-25(12-13-26)22(27)15-29-20-8-5-19(24)6-9-20/h4-9,14H,3,10-13,15-16H2,1-2H3
InChIKeyHHTBJQFEKMQROV-UHFFFAOYSA-N
MW430.93 g/mol
LogP3.48
Rot. Bonds6

About 2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 108546619) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
PubChem CID108546619
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1C
InChIInChI=1S/C23H27ClN2O4/c1-17-4-7-21(14-18(17)2)30-16-23(28)26-11-3-10-25(12-13-26)22(27)15-29-20-8-5-19(24)6-9-20/h4-9,14H,3,10-13,15-16H2,1-2H3
InChIKeyHHTBJQFEKMQROV-UHFFFAOYSA-N
XLogP3.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 108544348
1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 108535820
2-(4-chlorophenoxy)-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108554325
N-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-2-(3,4-dimethylphenoxy)acetamide
CID 108552999
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546612
2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749765
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535804
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108568804
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate
CID 23905536
2-(4-chlorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308354

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone (CID 108546619) is 2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1C.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is HHTBJQFEKMQROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-17-4-7-21(14-18(17)2)30-16-23(28)26-11-3-10-25(12-13-26)22(27)15-29-20-8-5-19(24)6-9-20/h4-9,14H,3,10-13,15-16H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 430.93 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108546619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).