2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate;hydrochloride

C18H28ClNO3 — CID 24761477

IUPAC2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate;hydrochloride
SMILESCC(C)COc1ccc(C(=O)OCCN2CCCCC2)cc1.Cl
InChIInChI=1S/C18H27NO3.ClH/c1-15(2)14-22-17-8-6-16(7-9-17)18(20)21-13-12-19-10-4-3-5-11-19;/h6-9,15H,3-5,10-14H2,1-2H3;1H
InChIKeyVYGUGCJNQQAMIB-UHFFFAOYSA-N
MW341.88 g/mol
LogP3.79
Rot. Bonds7

About 2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate;hydrochloride

2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate;hydrochloride (PubChem CID 24761477) has the molecular formula C18H28ClNO3 and a molecular weight of 341.88 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate;hydrochloride.

Molecular Properties

Compound Name2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate;hydrochloride
PubChem CID24761477
Molecular FormulaC18H28ClNO3
Molecular Weight341.88 g/mol
Exact Mass341.18
IUPAC Name2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate;hydrochloride
SMILESCC(C)COc1ccc(C(=O)OCCN2CCCCC2)cc1.Cl
InChIInChI=1S/C18H27NO3.ClH/c1-15(2)14-22-17-8-6-16(7-9-17)18(20)21-13-12-19-10-4-3-5-11-19;/h6-9,15H,3-5,10-14H2,1-2H3;1H
InChIKeyVYGUGCJNQQAMIB-UHFFFAOYSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate;hydrochloride?
The IUPAC name of 2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate;hydrochloride (CID 24761477) is 2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate;hydrochloride.
What is the SMILES notation for 2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate;hydrochloride?
The canonical SMILES for 2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate;hydrochloride is CC(C)COc1ccc(C(=O)OCCN2CCCCC2)cc1.Cl.
What is the InChIKey of 2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate;hydrochloride?
The InChIKey is VYGUGCJNQQAMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3.ClH/c1-15(2)14-22-17-8-6-16(7-9-17)18(20)21-13-12-19-10-4-3-5-11-19;/h6-9,15H,3-5,10-14H2,1-2H3;1H.
What are the key properties of 2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate;hydrochloride?
2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate;hydrochloride has a molecular weight of 341.88 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate;hydrochloride is sourced from PubChem (CID 24761477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).