1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol

C28H37N3O3 — CID 132767617

IUPAC1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
SMILESCc1ccc(OCC2(O)CCCN(Cc3ccc(OCCCn4ccnc4C)cc3)CC2)cc1
InChIInChI=1S/C28H37N3O3/c1-23-5-9-27(10-6-23)34-22-28(32)13-3-16-30(18-14-28)21-25-7-11-26(12-8-25)33-20-4-17-31-19-15-29-24(31)2/h5-12,15,19,32H,3-4,13-14,16-18,20-22H2,1-2H3
InChIKeyNQDZLXHTNIQXPU-UHFFFAOYSA-N
MW463.62 g/mol
LogP4.77
Rot. Bonds10

About 1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol

1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol (PubChem CID 132767617) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol.

Molecular Properties

Compound Name1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
PubChem CID132767617
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
SMILESCc1ccc(OCC2(O)CCCN(Cc3ccc(OCCCn4ccnc4C)cc3)CC2)cc1
InChIInChI=1S/C28H37N3O3/c1-23-5-9-27(10-6-23)34-22-28(32)13-3-16-30(18-14-28)21-25-7-11-26(12-8-25)33-20-4-17-31-19-15-29-24(31)2/h5-12,15,19,32H,3-4,13-14,16-18,20-22H2,1-2H3
InChIKeyNQDZLXHTNIQXPU-UHFFFAOYSA-N
XLogP4.77
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 132768784
3-[(2-chloro-5-methylphenoxy)methyl]-1-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]piperidin-3-ol
CID 132768866
4-[(4-methylphenoxy)methyl]-1-[[3-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132767629
1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132766922
1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one
CID 132767606
4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768450
1-[6-hydroxy-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]ethanone
CID 132769240
1-[3-[3-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 132767717
3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol
CID 132772135
4-[(2-fluorophenoxy)methyl]-4-methoxy-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]azepane
CID 132767766
1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132768088

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol?
The IUPAC name of 1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol (CID 132767617) is 1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol.
What is the SMILES notation for 1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol?
The canonical SMILES for 1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol is Cc1ccc(OCC2(O)CCCN(Cc3ccc(OCCCn4ccnc4C)cc3)CC2)cc1.
What is the InChIKey of 1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol?
The InChIKey is NQDZLXHTNIQXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-23-5-9-27(10-6-23)34-22-28(32)13-3-16-30(18-14-28)21-25-7-11-26(12-8-25)33-20-4-17-31-19-15-29-24(31)2/h5-12,15,19,32H,3-4,13-14,16-18,20-22H2,1-2H3.
What are the key properties of 1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol?
1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol has a molecular weight of 463.62 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol is sourced from PubChem (CID 132767617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).