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

C22H25ClN2O4 — CID 108545625

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCCN(C(=O)c3ccccc3O)CC2)cc(C)c1Cl
InChIInChI=1S/C22H25ClN2O4/c1-15-12-17(13-16(2)21(15)23)29-14-20(27)24-8-5-9-25(11-10-24)22(28)18-6-3-4-7-19(18)26/h3-4,6-7,12-13,26H,5,8-11,14H2,1-2H3
InChIKeyCNSFVXYENPBXRB-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.42
Rot. Bonds4

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

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108545625) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108545625
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCCN(C(=O)c3ccccc3O)CC2)cc(C)c1Cl
InChIInChI=1S/C22H25ClN2O4/c1-15-12-17(13-16(2)21(15)23)29-14-20(27)24-8-5-9-25(11-10-24)22(28)18-6-3-4-7-19(18)26/h3-4,6-7,12-13,26H,5,8-11,14H2,1-2H3
InChIKeyCNSFVXYENPBXRB-UHFFFAOYSA-N
XLogP3.42
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108535664
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-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543854
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2-hydroxybenzoyl)piperidin-4-yl]acetamide
CID 108552743
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535845
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568707
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-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 108533479
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39712313
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39405856

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone (CID 108545625) is 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone is Cc1cc(OCC(=O)N2CCCN(C(=O)c3ccccc3O)CC2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is CNSFVXYENPBXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-15-12-17(13-16(2)21(15)23)29-14-20(27)24-8-5-9-25(11-10-24)22(28)18-6-3-4-7-19(18)26/h3-4,6-7,12-13,26H,5,8-11,14H2,1-2H3.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone?
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 416.91 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 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-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108545625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).