[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone

C21H25ClN2O3 — CID 155991273

IUPAC[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone
SMILESCc1cc(OCC2(O)CCCN(C(=O)c3ccccn3)CC2)cc(C)c1Cl
InChIInChI=1S/C21H25ClN2O3/c1-15-12-17(13-16(2)19(15)22)27-14-21(26)7-5-10-24(11-8-21)20(25)18-6-3-4-9-23-18/h3-4,6,9,12-13,26H,5,7-8,10-11,14H2,1-2H3
InChIKeyOAKXBWFLDKREGZ-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.79
Rot. Bonds4

About [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone

[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone (PubChem CID 155991273) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone
PubChem CID155991273
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone
SMILESCc1cc(OCC2(O)CCCN(C(=O)c3ccccn3)CC2)cc(C)c1Cl
InChIInChI=1S/C21H25ClN2O3/c1-15-12-17(13-16(2)19(15)22)27-14-21(26)7-5-10-24(11-8-21)20(25)18-6-3-4-9-23-18/h3-4,6,9,12-13,26H,5,7-8,10-11,14H2,1-2H3
InChIKeyOAKXBWFLDKREGZ-UHFFFAOYSA-N
XLogP3.79
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one
CID 155991385
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 155991344
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 155991377
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 155990807
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155991278
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 155991310
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 155991316
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 155991711
(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991713
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone
CID 155991697
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol
CID 155991435
2-[(3S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(2-phenylethyl)acetamide
CID 129453545

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone (CID 155991273) is [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone is Cc1cc(OCC2(O)CCCN(C(=O)c3ccccn3)CC2)cc(C)c1Cl.
What is the InChIKey of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone?
The InChIKey is OAKXBWFLDKREGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-15-12-17(13-16(2)19(15)22)27-14-21(26)7-5-10-24(11-8-21)20(25)18-6-3-4-9-23-18/h3-4,6,9,12-13,26H,5,7-8,10-11,14H2,1-2H3.
What are the key properties of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone?
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone has a molecular weight of 388.90 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 155991273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).