2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone

C22H26ClNO2 — CID 57021175

IUPAC2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone
SMILESCNCc1ccc(C2CCC(O)C(C(=O)Cc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C22H26ClNO2/c1-24-14-16-2-6-17(7-3-16)18-8-11-21(25)20(13-18)22(26)12-15-4-9-19(23)10-5-15/h2-7,9-10,18,20-21,24-25H,8,11-14H2,1H3
InChIKeyXSIYVNCFWBVYER-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.12
Rot. Bonds6

About 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone

2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone (PubChem CID 57021175) has the molecular formula C22H26ClNO2 and a molecular weight of 371.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone
PubChem CID57021175
Molecular FormulaC22H26ClNO2
Molecular Weight371.91 g/mol
Exact Mass371.17
IUPAC Name2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone
SMILESCNCc1ccc(C2CCC(O)C(C(=O)Cc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C22H26ClNO2/c1-24-14-16-2-6-17(7-3-16)18-8-11-21(25)20(13-18)22(26)12-15-4-9-19(23)10-5-15/h2-7,9-10,18,20-21,24-25H,8,11-14H2,1H3
InChIKeyXSIYVNCFWBVYER-UHFFFAOYSA-N
XLogP4.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone
CID 57100637
[4-[4-(Methylaminomethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate
CID 15461656
3-(4-Chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one
CID 56988654
(4-Chloro-3-methylphenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone
CID 57002873
2-(4-Chlorophenyl)-1-[5-[4-[(dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 57031503
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-methylphenyl)ethanone
CID 57039631
2-Cyclohexyl-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 57046520
2-Chloro-1-[3-hydroxy-1-[4-(methylaminomethyl)phenyl]cyclohexyl]-2-phenylethanone
CID 57047959
2-(4-Chlorophenyl)-1-[2-hydroxy-5-[4-[(2-pentylpyrrol-2-yl)methyl]phenyl]cyclohexyl]ethanone
CID 57062943
Cyclohexyl-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone
CID 57062990
(4-Chlorophenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone
CID 57069341
2-(3,4-Dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 57124057

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone (CID 57021175) is 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone is CNCc1ccc(C2CCC(O)C(C(=O)Cc3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone?
The InChIKey is XSIYVNCFWBVYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO2/c1-24-14-16-2-6-17(7-3-16)18-8-11-21(25)20(13-18)22(26)12-15-4-9-19(23)10-5-15/h2-7,9-10,18,20-21,24-25H,8,11-14H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone?
2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone has a molecular weight of 371.91 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone is sourced from PubChem (CID 57021175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).