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

C22H33NO2 — CID 15347490

IUPAC[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] cyclohexanecarboxylate
SMILESCN(C)Cc1ccc(C2CCC(OC(=O)C3CCCCC3)CC2)cc1
InChIInChI=1S/C22H33NO2/c1-23(2)16-17-8-10-18(11-9-17)19-12-14-21(15-13-19)25-22(24)20-6-4-3-5-7-20/h8-11,19-21H,3-7,12-16H2,1-2H3
InChIKeyXNJQDFUHEIZYOR-UHFFFAOYSA-N
MW343.51 g/mol
LogP4.90
Rot. Bonds5

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

[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] cyclohexanecarboxylate (PubChem CID 15347490) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] cyclohexanecarboxylate
PubChem CID15347490
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] cyclohexanecarboxylate
SMILESCN(C)Cc1ccc(C2CCC(OC(=O)C3CCCCC3)CC2)cc1
InChIInChI=1S/C22H33NO2/c1-23(2)16-17-8-10-18(11-9-17)19-12-14-21(15-13-19)25-22(24)20-6-4-3-5-7-20/h8-11,19-21H,3-7,12-16H2,1-2H3
InChIKeyXNJQDFUHEIZYOR-UHFFFAOYSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate
CID 15228351
cyclooctyl cyclooctanecarboxylate
CID 57160377
[4-(cyclohexanecarbonyloxy)cyclohexyl] cyclohexanecarboxylate
CID 118132173
N-(chloromethyl)-1-(4-cyclohexylphenyl)-N-methylmethanamine
CID 115263158
cyclopentyl cyclopropanecarboxylate;ethane
CID 145397481
(4-methylcyclohexyl) 4-(cyclohexanecarbonyloxy)cyclohexane-1-carboxylate
CID 58650724
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 18394000
cyclohexyl 4-(2-cyclohexyloxyethoxy)cyclohexane-1-carboxylate
CID 140892358
2-(4-amino-3,5-dichlorophenyl)-1-[3-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]ethanone
CID 56998193
[4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate
CID 56612652
1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-methylphenyl)ethanone
CID 57039631
N-[[4-(aminomethyl)phenyl]methyl]-N-methylcyclooctanecarboxamide
CID 65019365

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] cyclohexanecarboxylate?
The IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] cyclohexanecarboxylate (CID 15347490) is [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] cyclohexanecarboxylate is CN(C)Cc1ccc(C2CCC(OC(=O)C3CCCCC3)CC2)cc1.
What is the InChIKey of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] cyclohexanecarboxylate?
The InChIKey is XNJQDFUHEIZYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2/c1-23(2)16-17-8-10-18(11-9-17)19-12-14-21(15-13-19)25-22(24)20-6-4-3-5-7-20/h8-11,19-21H,3-7,12-16H2,1-2H3.
What are the key properties of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] cyclohexanecarboxylate?
[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] cyclohexanecarboxylate has a molecular weight of 343.51 g/mol, XLogP of 4.90, 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] cyclohexanecarboxylate is sourced from PubChem (CID 15347490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).