2-(3,4-dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone

C23H27Cl2NO2 — CID 57124057

IUPAC2-(3,4-dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
SMILESCN(C)Cc1ccc(C2CCC(O)C(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C23H27Cl2NO2/c1-26(2)14-15-3-6-17(7-4-15)18-8-10-22(27)19(13-18)23(28)12-16-5-9-20(24)21(25)11-16/h3-7,9,11,18-19,22,27H,8,10,12-14H2,1-2H3
InChIKeyXVOJXVXIYUZCBX-UHFFFAOYSA-N
MW420.38 g/mol
LogP5.11
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone

2-(3,4-dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone (PubChem CID 57124057) has the molecular formula C23H27Cl2NO2 and a molecular weight of 420.38 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
PubChem CID57124057
Molecular FormulaC23H27Cl2NO2
Molecular Weight420.38 g/mol
Exact Mass419.14
IUPAC Name2-(3,4-dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
SMILESCN(C)Cc1ccc(C2CCC(O)C(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C23H27Cl2NO2/c1-26(2)14-15-3-6-17(7-4-15)18-8-10-22(27)19(13-18)23(28)12-16-5-9-20(24)21(25)11-16/h3-7,9,11,18-19,22,27H,8,10,12-14H2,1-2H3
InChIKeyXVOJXVXIYUZCBX-UHFFFAOYSA-N
XLogP5.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3,4-dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone with MolForge

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Related Compounds

[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 2-(3,4-dichlorophenyl)acetate
CID 15284554
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-[2-hydroxy-5-[4-(methylaminomethyl)phenyl]cyclohexyl]ethanone
CID 57021175
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
(4-Chlorophenyl)-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]methanone
CID 57069341
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-4-phenylbut-3-en-1-one
CID 57158875
1-[5-[4-[[Bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-chlorophenyl)ethanone
CID 57189493
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-phenylethanone
CID 57191059
2-(4-Chlorophenyl)-1-[5-[4-(diethylaminomethyl)phenyl]-2-hydroxycyclohexyl]ethanone
CID 57195312
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-phenylpropan-1-one
CID 57219252

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone (CID 57124057) is 2-(3,4-dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone is CN(C)Cc1ccc(C2CCC(O)C(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
The InChIKey is XVOJXVXIYUZCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2NO2/c1-26(2)14-15-3-6-17(7-4-15)18-8-10-22(27)19(13-18)23(28)12-16-5-9-20(24)21(25)11-16/h3-7,9,11,18-19,22,27H,8,10,12-14H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
2-(3,4-dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone has a molecular weight of 420.38 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone is sourced from PubChem (CID 57124057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).