1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

C19H28N2O4 — CID 108545543

IUPAC1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C19H28N2O4/c1-14(25-16-8-6-15(22)7-9-16)17(23)20-10-5-11-21(13-12-20)18(24)19(2,3)4/h6-9,14,22H,5,10-13H2,1-4H3
InChIKeyJGSFAPXBQJZACS-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.27
Rot. Bonds3

About 1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 108545543) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID108545543
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C19H28N2O4/c1-14(25-16-8-6-15(22)7-9-16)17(23)20-10-5-11-21(13-12-20)18(24)19(2,3)4/h6-9,14,22H,5,10-13H2,1-4H3
InChIKeyJGSFAPXBQJZACS-UHFFFAOYSA-N
XLogP2.27
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 17046898
2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534667
3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543306
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108544168
2-(4-hydroxyphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 108568120
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534677
2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981282
1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108545500
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 108545543) is 1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is CC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is JGSFAPXBQJZACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-14(25-16-8-6-15(22)7-9-16)17(23)20-10-5-11-21(13-12-20)18(24)19(2,3)4/h6-9,14,22H,5,10-13H2,1-4H3.
What are the key properties of 1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 348.44 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 108545543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).