ethyl 2-(1-benzylpiperidin-4-yl)-2-methyl-3-phenylpropanoate;hydrochloride

C24H32ClNO2 — CID 18386687

IUPACethyl 2-(1-benzylpiperidin-4-yl)-2-methyl-3-phenylpropanoate;hydrochloride
SMILESCCOC(=O)C(C)(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1.Cl
InChIInChI=1S/C24H31NO2.ClH/c1-3-27-23(26)24(2,18-20-10-6-4-7-11-20)22-14-16-25(17-15-22)19-21-12-8-5-9-13-21;/h4-13,22H,3,14-19H2,1-2H3;1H
InChIKeyFFJCLWBACSNHEV-UHFFFAOYSA-N
MW401.98 g/mol
LogP5.13
Rot. Bonds7

About ethyl 2-(1-benzylpiperidin-4-yl)-2-methyl-3-phenylpropanoate;hydrochloride

ethyl 2-(1-benzylpiperidin-4-yl)-2-methyl-3-phenylpropanoate;hydrochloride (PubChem CID 18386687) has the molecular formula C24H32ClNO2 and a molecular weight of 401.98 g/mol. Its IUPAC name is ethyl 2-(1-benzylpiperidin-4-yl)-2-methyl-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(1-benzylpiperidin-4-yl)-2-methyl-3-phenylpropanoate;hydrochloride
PubChem CID18386687
Molecular FormulaC24H32ClNO2
Molecular Weight401.98 g/mol
Exact Mass401.21
IUPAC Nameethyl 2-(1-benzylpiperidin-4-yl)-2-methyl-3-phenylpropanoate;hydrochloride
SMILESCCOC(=O)C(C)(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1.Cl
InChIInChI=1S/C24H31NO2.ClH/c1-3-27-23(26)24(2,18-20-10-6-4-7-11-20)22-14-16-25(17-15-22)19-21-12-8-5-9-13-21;/h4-13,22H,3,14-19H2,1-2H3;1H
InChIKeyFFJCLWBACSNHEV-UHFFFAOYSA-N
XLogP5.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.98
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzylpiperidin-4-yl)-2-methyl-3-phenylpropanoate;hydrochloride?
The IUPAC name of ethyl 2-(1-benzylpiperidin-4-yl)-2-methyl-3-phenylpropanoate;hydrochloride (CID 18386687) is ethyl 2-(1-benzylpiperidin-4-yl)-2-methyl-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for ethyl 2-(1-benzylpiperidin-4-yl)-2-methyl-3-phenylpropanoate;hydrochloride?
The canonical SMILES for ethyl 2-(1-benzylpiperidin-4-yl)-2-methyl-3-phenylpropanoate;hydrochloride is CCOC(=O)C(C)(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1.Cl.
What is the InChIKey of ethyl 2-(1-benzylpiperidin-4-yl)-2-methyl-3-phenylpropanoate;hydrochloride?
The InChIKey is FFJCLWBACSNHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2.ClH/c1-3-27-23(26)24(2,18-20-10-6-4-7-11-20)22-14-16-25(17-15-22)19-21-12-8-5-9-13-21;/h4-13,22H,3,14-19H2,1-2H3;1H.
What are the key properties of ethyl 2-(1-benzylpiperidin-4-yl)-2-methyl-3-phenylpropanoate;hydrochloride?
ethyl 2-(1-benzylpiperidin-4-yl)-2-methyl-3-phenylpropanoate;hydrochloride has a molecular weight of 401.98 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzylpiperidin-4-yl)-2-methyl-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 18386687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).