1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

C22H30ClN3O3 — CID 155991316

IUPAC1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCc1cc(OCC2(O)CCCN(C(=O)CCc3ccnn3C)CC2)cc(C)c1Cl
InChIInChI=1S/C22H30ClN3O3/c1-16-13-19(14-17(2)21(16)23)29-15-22(28)8-4-11-26(12-9-22)20(27)6-5-18-7-10-24-25(18)3/h7,10,13-14,28H,4-6,8-9,11-12,15H2,1-3H3
InChIKeyCJDMUNNCFQBDTE-UHFFFAOYSA-N
MW419.95 g/mol
LogP3.45
Rot. Bonds6

About 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 155991316) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID155991316
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Name1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCc1cc(OCC2(O)CCCN(C(=O)CCc3ccnn3C)CC2)cc(C)c1Cl
InChIInChI=1S/C22H30ClN3O3/c1-16-13-19(14-17(2)21(16)23)29-15-22(28)8-4-11-26(12-9-22)20(27)6-5-18-7-10-24-25(18)3/h7,10,13-14,28H,4-6,8-9,11-12,15H2,1-3H3
InChIKeyCJDMUNNCFQBDTE-UHFFFAOYSA-N
XLogP3.45
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one
CID 155991385
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155991278
1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 110079742
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone
CID 155991273
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 155991310
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 155991377
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 155991344
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]azepan-4-ol
CID 155991435
3-(2-methylpyrazol-3-yl)-1-[(3R)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 124959320
N-[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 110123712
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 155990898
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol
CID 155991425

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (CID 155991316) is 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is Cc1cc(OCC2(O)CCCN(C(=O)CCc3ccnn3C)CC2)cc(C)c1Cl.
What is the InChIKey of 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is CJDMUNNCFQBDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c1-16-13-19(14-17(2)21(16)23)29-15-22(28)8-4-11-26(12-9-22)20(27)6-5-18-7-10-24-25(18)3/h7,10,13-14,28H,4-6,8-9,11-12,15H2,1-3H3.
What are the key properties of 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 419.95 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 155991316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).