2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone

C23H27ClN2O4 — CID 108543854

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)COc3cc(C)c(Cl)c(C)c3)CC2)cc1
InChIInChI=1S/C23H27ClN2O4/c1-16-13-20(14-17(2)22(16)24)30-15-21(27)25-9-4-10-26(12-11-25)23(28)18-5-7-19(29-3)8-6-18/h5-8,13-14H,4,9-12,15H2,1-3H3
InChIKeyJWIDGMAEWMIMPG-UHFFFAOYSA-N
MW430.93 g/mol
LogP3.72
Rot. Bonds5

About 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108543854) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108543854
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)COc3cc(C)c(Cl)c(C)c3)CC2)cc1
InChIInChI=1S/C23H27ClN2O4/c1-16-13-20(14-17(2)22(16)24)30-15-21(27)25-9-4-10-26(12-11-25)23(28)18-5-7-19(29-3)8-6-18/h5-8,13-14H,4,9-12,15H2,1-3H3
InChIKeyJWIDGMAEWMIMPG-UHFFFAOYSA-N
XLogP3.72
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 108533479
2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543835
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 108535698
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545625
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
CID 108533513
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108535664
2-(4-methoxyphenoxy)-1-[4-(4-phenylbenzoyl)piperazin-1-yl]ethanone
CID 2877986
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568707
2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110359107
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone (CID 108543854) is 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone is COc1ccc(C(=O)N2CCCN(C(=O)COc3cc(C)c(Cl)c(C)c3)CC2)cc1.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is JWIDGMAEWMIMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-16-13-20(14-17(2)22(16)24)30-15-21(27)25-9-4-10-26(12-11-25)23(28)18-5-7-19(29-3)8-6-18/h5-8,13-14H,4,9-12,15H2,1-3H3.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 430.93 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108543854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).