4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol

C22H29NO3 — CID 132764990

IUPAC4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol
SMILESCc1ccc(OCC2(O)CCCN(Cc3ccc(O)cc3)CC2)c(C)c1
InChIInChI=1S/C22H29NO3/c1-17-4-9-21(18(2)14-17)26-16-22(25)10-3-12-23(13-11-22)15-19-5-7-20(24)8-6-19/h4-9,14,24-25H,3,10-13,15-16H2,1-2H3
InChIKeyIUTOKCFSYFYTCO-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.81
Rot. Bonds5

About 4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol

4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol (PubChem CID 132764990) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol.

Molecular Properties

Compound Name4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol
PubChem CID132764990
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol
SMILESCc1ccc(OCC2(O)CCCN(Cc3ccc(O)cc3)CC2)c(C)c1
InChIInChI=1S/C22H29NO3/c1-17-4-9-21(18(2)14-17)26-16-22(25)10-3-12-23(13-11-22)15-19-5-7-20(24)8-6-19/h4-9,14,24-25H,3,10-13,15-16H2,1-2H3
InChIKeyIUTOKCFSYFYTCO-UHFFFAOYSA-N
XLogP3.81
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,4-dimethylphenoxy)methyl]-1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132768033
4-[(2,4-dimethylphenoxy)methyl]-1-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]azepan-4-ol
CID 132767721
4-[(2,4-dimethylphenoxy)methyl]-1-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 155993036
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132768414
1-(3H-benzimidazol-5-ylmethyl)-4-[(2,4-dimethylphenoxy)methyl]piperidin-4-ol
CID 129454948
1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one
CID 132768803
1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132769266
2-[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 132766405
2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 129457016
1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132767617
1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132768088
3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 132768784

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol?
The IUPAC name of 4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol (CID 132764990) is 4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol.
What is the SMILES notation for 4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol?
The canonical SMILES for 4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol is Cc1ccc(OCC2(O)CCCN(Cc3ccc(O)cc3)CC2)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol?
The InChIKey is IUTOKCFSYFYTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-17-4-9-21(18(2)14-17)26-16-22(25)10-3-12-23(13-11-22)15-19-5-7-20(24)8-6-19/h4-9,14,24-25H,3,10-13,15-16H2,1-2H3.
What are the key properties of 4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol?
4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol has a molecular weight of 355.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol is sourced from PubChem (CID 132764990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).