[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride

C26H38ClNO4S — CID 66836883

IUPAC[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride
SMILESCS(C)=O.Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1.Cl
InChIInChI=1S/C24H31NO3.C2H6OS.ClH/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24;1-4(2)3;/h7-14,22,27H,4-6,15-17H2,1-3H3;1-2H3;1H
InChIKeyFEMHQMCCFSKGOW-UHFFFAOYSA-N
MW496.11 g/mol
LogP4.97
Rot. Bonds6

About [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride

[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride (PubChem CID 66836883) has the molecular formula C26H38ClNO4S and a molecular weight of 496.11 g/mol. Its IUPAC name is [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride.

Molecular Properties

Compound Name[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride
PubChem CID66836883
Molecular FormulaC26H38ClNO4S
Molecular Weight496.11 g/mol
Exact Mass495.22
IUPAC Name[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride
SMILESCS(C)=O.Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1.Cl
InChIInChI=1S/C24H31NO3.C2H6OS.ClH/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24;1-4(2)3;/h7-14,22,27H,4-6,15-17H2,1-3H3;1-2H3;1H
InChIKeyFEMHQMCCFSKGOW-UHFFFAOYSA-N
XLogP4.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.11
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;hydrochloride
CID 56955395
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;molecular hydrogen
CID 169430824
(E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate
CID 71655996
[4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate
CID 15983531
[4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 69422151
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate
CID 46221265
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate
CID 142694539
1-[(1S)-1-(4-methylphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
CID 118118928
1-[(1R)-2-(dimethylamino)-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 25225533
[4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate
CID 15983532
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate
CID 68605984
CID 174713634
CID 174713634

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride?
The IUPAC name of [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride (CID 66836883) is [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride.
What is the SMILES notation for [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride?
The canonical SMILES for [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride is CS(C)=O.Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1.Cl.
What is the InChIKey of [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride?
The InChIKey is FEMHQMCCFSKGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3.C2H6OS.ClH/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24;1-4(2)3;/h7-14,22,27H,4-6,15-17H2,1-3H3;1-2H3;1H.
What are the key properties of [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride?
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride has a molecular weight of 496.11 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride is sourced from PubChem (CID 66836883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).