(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate

C23H34ClNO3 — CID 54381320

IUPAC(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(CCl)cc2)CC(C)(C)N1OC1CCCCC1
InChIInChI=1S/C23H34ClNO3/c1-22(2)14-20(27-21(26)18-12-10-17(16-24)11-13-18)15-23(3,4)25(22)28-19-8-6-5-7-9-19/h10-13,19-20H,5-9,14-16H2,1-4H3
InChIKeyVACKONHFKHCVTA-UHFFFAOYSA-N
MW407.98 g/mol
LogP5.87
Rot. Bonds5

About (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate

(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate (PubChem CID 54381320) has the molecular formula C23H34ClNO3 and a molecular weight of 407.98 g/mol. Its IUPAC name is (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate.

Molecular Properties

Compound Name(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate
PubChem CID54381320
Molecular FormulaC23H34ClNO3
Molecular Weight407.98 g/mol
Exact Mass407.22
IUPAC Name(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(CCl)cc2)CC(C)(C)N1OC1CCCCC1
InChIInChI=1S/C23H34ClNO3/c1-22(2)14-20(27-21(26)18-12-10-17(16-24)11-13-18)15-23(3,4)25(22)28-19-8-6-5-7-9-19/h10-13,19-20H,5-9,14-16H2,1-4H3
InChIKeyVACKONHFKHCVTA-UHFFFAOYSA-N
XLogP5.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.98
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate?
The IUPAC name of (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate (CID 54381320) is (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate.
What is the SMILES notation for (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate?
The canonical SMILES for (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate is CC1(C)CC(OC(=O)c2ccc(CCl)cc2)CC(C)(C)N1OC1CCCCC1.
What is the InChIKey of (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate?
The InChIKey is VACKONHFKHCVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClNO3/c1-22(2)14-20(27-21(26)18-12-10-17(16-24)11-13-18)15-23(3,4)25(22)28-19-8-6-5-7-9-19/h10-13,19-20H,5-9,14-16H2,1-4H3.
What are the key properties of (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate?
(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate has a molecular weight of 407.98 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-(chloromethyl)benzoate is sourced from PubChem (CID 54381320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).