1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol

C26H33N3O3 — CID 132766922

IUPAC1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
SMILESCc1ccc(OCC2(O)CCCN(Cc3cccc(OCCn4ccnc4)c3)CC2)cc1
InChIInChI=1S/C26H33N3O3/c1-22-6-8-24(9-7-22)32-20-26(30)10-3-13-28(14-11-26)19-23-4-2-5-25(18-23)31-17-16-29-15-12-27-21-29/h2,4-9,12,15,18,21,30H,3,10-11,13-14,16-17,19-20H2,1H3
InChIKeyCHRLZKUZDUBACY-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.07
Rot. Bonds9

About 1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol

1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol (PubChem CID 132766922) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol.

Molecular Properties

Compound Name1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
PubChem CID132766922
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
SMILESCc1ccc(OCC2(O)CCCN(Cc3cccc(OCCn4ccnc4)c3)CC2)cc1
InChIInChI=1S/C26H33N3O3/c1-22-6-8-24(9-7-22)32-20-26(30)10-3-13-28(14-11-26)19-23-4-2-5-25(18-23)31-17-16-29-15-12-27-21-29/h2,4-9,12,15,18,21,30H,3,10-11,13-14,16-17,19-20H2,1H3
InChIKeyCHRLZKUZDUBACY-UHFFFAOYSA-N
XLogP4.07
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol
CID 132772516
4-[(4-methylphenoxy)methyl]-1-[[3-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132767629
4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol
CID 132780746
1-[3-[3-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 132767717
4-[(2,4-dimethylphenoxy)methyl]-1-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]azepan-4-ol
CID 132767721
4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine
CID 129453505
4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol
CID 132779942
4-[(2,4-dimethylphenoxy)methyl]-1-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 155993036
1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132768088
1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132767617
1-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3-(phenoxymethyl)piperidin-3-ol
CID 132766921
(4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane
CID 129459919

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol?
The IUPAC name of 1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol (CID 132766922) is 1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol.
What is the SMILES notation for 1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol?
The canonical SMILES for 1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol is Cc1ccc(OCC2(O)CCCN(Cc3cccc(OCCn4ccnc4)c3)CC2)cc1.
What is the InChIKey of 1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol?
The InChIKey is CHRLZKUZDUBACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-22-6-8-24(9-7-22)32-20-26(30)10-3-13-28(14-11-26)19-23-4-2-5-25(18-23)31-17-16-29-15-12-27-21-29/h2,4-9,12,15,18,21,30H,3,10-11,13-14,16-17,19-20H2,1H3.
What are the key properties of 1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol?
1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol has a molecular weight of 435.57 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol is sourced from PubChem (CID 132766922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).