4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol

C29H39N3O4 — CID 132768414

IUPAC4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
SMILESCOc1ccc(CN2CCCC(O)(COc3ccc(C)cc3C)CC2)cc1OCCCn1cccn1
InChIInChI=1S/C29H39N3O4/c1-23-7-9-26(24(2)19-23)36-22-29(33)11-4-14-31(17-12-29)21-25-8-10-27(34-3)28(20-25)35-18-6-16-32-15-5-13-30-32/h5,7-10,13,15,19-20,33H,4,6,11-12,14,16-18,21-22H2,1-3H3
InChIKeyKHEIRHWFQQZLKT-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.77
Rot. Bonds11

About 4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol

4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol (PubChem CID 132768414) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol.

Molecular Properties

Compound Name4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
PubChem CID132768414
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
SMILESCOc1ccc(CN2CCCC(O)(COc3ccc(C)cc3C)CC2)cc1OCCCn1cccn1
InChIInChI=1S/C29H39N3O4/c1-23-7-9-26(24(2)19-23)36-22-29(33)11-4-14-31(17-12-29)21-25-8-10-27(34-3)28(20-25)35-18-6-16-32-15-5-13-30-32/h5,7-10,13,15,19-20,33H,4,6,11-12,14,16-18,21-22H2,1-3H3
InChIKeyKHEIRHWFQQZLKT-UHFFFAOYSA-N
XLogP4.77
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132780891
1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132769266
1-[3-[4-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]pyrrolidin-2-one
CID 132768803
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-[(4-hydroxyphenyl)methyl]azepan-4-ol
CID 132764990
1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132768088
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
3-[(2-chloro-5-methylphenoxy)methyl]-1-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]piperidin-3-ol
CID 132768866
4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol
CID 132779942
4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol
CID 132780746
4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
CID 56909684

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol?
The IUPAC name of 4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol (CID 132768414) is 4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol.
What is the SMILES notation for 4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol?
The canonical SMILES for 4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol is COc1ccc(CN2CCCC(O)(COc3ccc(C)cc3C)CC2)cc1OCCCn1cccn1.
What is the InChIKey of 4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol?
The InChIKey is KHEIRHWFQQZLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-23-7-9-26(24(2)19-23)36-22-29(33)11-4-14-31(17-12-29)21-25-8-10-27(34-3)28(20-25)35-18-6-16-32-15-5-13-30-32/h5,7-10,13,15,19-20,33H,4,6,11-12,14,16-18,21-22H2,1-3H3.
What are the key properties of 4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol?
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol has a molecular weight of 493.65 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol is sourced from PubChem (CID 132768414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).