1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one

C32H46N2O5 — CID 132769266

IUPAC1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
SMILESCOc1ccc(CN2CCCC(O)(COc3ccc(C)cc3C)CC2)cc1OCCCN1CCCCCC1=O
InChIInChI=1S/C32H46N2O5/c1-25-10-12-28(26(2)21-25)39-24-32(36)14-7-16-33(19-15-32)23-27-11-13-29(37-3)30(22-27)38-20-8-18-34-17-6-4-5-9-31(34)35/h10-13,21-22,36H,4-9,14-20,23-24H2,1-3H3
InChIKeyRPDBDSVVSCCDCE-UHFFFAOYSA-N
MW538.73 g/mol
LogP5.28
Rot. Bonds11

About 1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one

1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one (PubChem CID 132769266) has the molecular formula C32H46N2O5 and a molecular weight of 538.73 g/mol. Its IUPAC name is 1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
PubChem CID132769266
Molecular FormulaC32H46N2O5
Molecular Weight538.73 g/mol
Exact Mass538.34
IUPAC Name1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
SMILESCOc1ccc(CN2CCCC(O)(COc3ccc(C)cc3C)CC2)cc1OCCCN1CCCCCC1=O
InChIInChI=1S/C32H46N2O5/c1-25-10-12-28(26(2)21-25)39-24-32(36)14-7-16-33(19-15-32)23-27-11-13-29(37-3)30(22-27)38-20-8-18-34-17-6-4-5-9-31(34)35/h10-13,21-22,36H,4-9,14-20,23-24H2,1-3H3
InChIKeyRPDBDSVVSCCDCE-UHFFFAOYSA-N
XLogP5.28
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 55.28
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

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-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132768414
1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132769457
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-[(2,4-dimethylphenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]azepan-4-ol
CID 132764990
4-[(2,4-dimethylphenoxy)methyl]-1-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 155993036
1-[3-[5-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132774368
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132768033
1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132768088
1-[3-[4-[[4-acetyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132774367
3-[(2-chloro-5-methylphenoxy)methyl]-1-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]piperidin-3-ol
CID 132768866

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one?
The IUPAC name of 1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one (CID 132769266) is 1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one.
What is the SMILES notation for 1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one?
The canonical SMILES for 1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one is COc1ccc(CN2CCCC(O)(COc3ccc(C)cc3C)CC2)cc1OCCCN1CCCCCC1=O.
What is the InChIKey of 1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one?
The InChIKey is RPDBDSVVSCCDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O5/c1-25-10-12-28(26(2)21-25)39-24-32(36)14-7-16-33(19-15-32)23-27-11-13-29(37-3)30(22-27)38-20-8-18-34-17-6-4-5-9-31(34)35/h10-13,21-22,36H,4-9,14-20,23-24H2,1-3H3.
What are the key properties of 1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one?
1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one has a molecular weight of 538.73 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[[4-[(2,4-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one is sourced from PubChem (CID 132769266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).