[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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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).