[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-(3,4-dichlorophenyl)acetate

C23H27Cl2NO2 — CID 15284554

IUPAC[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-(3,4-dichlorophenyl)acetate
SMILESCN(C)Cc1ccc(C2CCC(OC(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C23H27Cl2NO2/c1-26(2)15-16-3-6-18(7-4-16)19-8-10-20(11-9-19)28-23(27)14-17-5-12-21(24)22(25)13-17/h3-7,12-13,19-20H,8-11,14-15H2,1-2H3
InChIKeyLXGIIUPMJJBTDK-UHFFFAOYSA-N
MW420.38 g/mol
LogP5.87
Rot. Bonds6

About [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-(3,4-dichlorophenyl)acetate

[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-(3,4-dichlorophenyl)acetate (PubChem CID 15284554) has the molecular formula C23H27Cl2NO2 and a molecular weight of 420.38 g/mol. Its IUPAC name is [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-(3,4-dichlorophenyl)acetate
PubChem CID15284554
Molecular FormulaC23H27Cl2NO2
Molecular Weight420.38 g/mol
Exact Mass419.14
IUPAC Name[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-(3,4-dichlorophenyl)acetate
SMILESCN(C)Cc1ccc(C2CCC(OC(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C23H27Cl2NO2/c1-26(2)15-16-3-6-18(7-4-16)19-8-10-20(11-9-19)28-23(27)14-17-5-12-21(24)22(25)13-17/h3-7,12-13,19-20H,8-11,14-15H2,1-2H3
InChIKeyLXGIIUPMJJBTDK-UHFFFAOYSA-N
XLogP5.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-(3,4-dichlorophenyl)acetate?
The IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-(3,4-dichlorophenyl)acetate (CID 15284554) is [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-(3,4-dichlorophenyl)acetate is CN(C)Cc1ccc(C2CCC(OC(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-(3,4-dichlorophenyl)acetate?
The InChIKey is LXGIIUPMJJBTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2NO2/c1-26(2)15-16-3-6-18(7-4-16)19-8-10-20(11-9-19)28-23(27)14-17-5-12-21(24)22(25)13-17/h3-7,12-13,19-20H,8-11,14-15H2,1-2H3.
What are the key properties of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-(3,4-dichlorophenyl)acetate?
[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-(3,4-dichlorophenyl)acetate has a molecular weight of 420.38 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 15284554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).