4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one

C21H25BrN2O2 — CID 55764594

IUPAC4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one
SMILESO=C(CCCOc1ccccc1Br)N1CCCCCC1c1ccncc1
InChIInChI=1S/C21H25BrN2O2/c22-18-7-3-4-9-20(18)26-16-6-10-21(25)24-15-5-1-2-8-19(24)17-11-13-23-14-12-17/h3-4,7,9,11-14,19H,1-2,5-6,8,10,15-16H2
InChIKeySJJMHHHOASGBLM-UHFFFAOYSA-N
MW417.35 g/mol
LogP5.15
Rot. Bonds6

About 4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one

4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one (PubChem CID 55764594) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one
PubChem CID55764594
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Name4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one
SMILESO=C(CCCOc1ccccc1Br)N1CCCCCC1c1ccncc1
InChIInChI=1S/C21H25BrN2O2/c22-18-7-3-4-9-20(18)26-16-6-10-21(25)24-15-5-1-2-8-19(24)17-11-13-23-14-12-17/h3-4,7,9,11-14,19H,1-2,5-6,8,10,15-16H2
InChIKeySJJMHHHOASGBLM-UHFFFAOYSA-N
XLogP5.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one
CID 55764247
4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 55738710
4-(2-fluorophenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]butan-1-one
CID 60554330
2-(2-chlorophenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86917626
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-bromophenoxy)propan-1-one
CID 119466311
4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid
CID 43578440
4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 97255879
2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 95234107
2-(3-methoxyphenoxy)-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 94611215
7-amino-1-(2-phenylazepan-1-yl)heptan-1-one
CID 119737777
4-(2-fluorophenoxy)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 92573114
4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one
CID 97241360

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one?
The IUPAC name of 4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one (CID 55764594) is 4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one.
What is the SMILES notation for 4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one?
The canonical SMILES for 4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one is O=C(CCCOc1ccccc1Br)N1CCCCCC1c1ccncc1.
What is the InChIKey of 4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one?
The InChIKey is SJJMHHHOASGBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c22-18-7-3-4-9-20(18)26-16-6-10-21(25)24-15-5-1-2-8-19(24)17-11-13-23-14-12-17/h3-4,7,9,11-14,19H,1-2,5-6,8,10,15-16H2.
What are the key properties of 4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one?
4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one has a molecular weight of 417.35 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenoxy)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one is sourced from PubChem (CID 55764594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).