[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate

C22H26ClNO2 — CID 15228351

IUPAC[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate
SMILESCN(C)Cc1ccc(C2CCC(OC(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H26ClNO2/c1-24(2)15-16-3-5-17(6-4-16)18-9-13-21(14-10-18)26-22(25)19-7-11-20(23)12-8-19/h3-8,11-12,18,21H,9-10,13-15H2,1-2H3
InChIKeyOBJRSXQXGKUMDC-UHFFFAOYSA-N
MW371.91 g/mol
LogP5.28
Rot. Bonds5

About [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate

[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate (PubChem CID 15228351) has the molecular formula C22H26ClNO2 and a molecular weight of 371.91 g/mol. Its IUPAC name is [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate
PubChem CID15228351
Molecular FormulaC22H26ClNO2
Molecular Weight371.91 g/mol
Exact Mass371.17
IUPAC Name[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate
SMILESCN(C)Cc1ccc(C2CCC(OC(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H26ClNO2/c1-24(2)15-16-3-5-17(6-4-16)18-9-13-21(14-10-18)26-22(25)19-7-11-20(23)12-8-19/h3-8,11-12,18,21H,9-10,13-15H2,1-2H3
InChIKeyOBJRSXQXGKUMDC-UHFFFAOYSA-N
XLogP5.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.91
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] cyclohexanecarboxylate
CID 15347490
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
CID 18919932
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
[4-(4-chlorophenyl)cyclohexyl] but-3-enoate
CID 54059572
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-fluorobenzoate
CID 18919757
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
3-[[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]methyl-methylamino]propyl acetate
CID 54152727
4-chloro-N-[4-[4-(chloromethyl)phenyl]cyclohexyl]-N-propan-2-ylbenzamide
CID 19381397
4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide
CID 22076287
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
4-chloro-N-[4-[4-[[[(2R)-2,3-dihydroxypropyl]-methylamino]methyl]phenyl]cyclohexyl]-N-methylbenzamide
CID 54300037
[4-[4-(2-methoxyethyl)benzoyl]oxycyclohexyl] 4-(2-methoxyethyl)benzoate
CID 58090335

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate?
The IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate (CID 15228351) is [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate?
The canonical SMILES for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate is CN(C)Cc1ccc(C2CCC(OC(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate?
The InChIKey is OBJRSXQXGKUMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO2/c1-24(2)15-16-3-5-17(6-4-16)18-9-13-21(14-10-18)26-22(25)19-7-11-20(23)12-8-19/h3-8,11-12,18,21H,9-10,13-15H2,1-2H3.
What are the key properties of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate?
[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate has a molecular weight of 371.91 g/mol, XLogP of 5.28, 5 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] 4-chlorobenzoate is sourced from PubChem (CID 15228351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).