diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride

C20H30ClNO4 — CID 18621452

IUPACdiethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride
SMILESCCOC(=O)C(CC1CC(Cc2ccccc2)CCN1)C(=O)OCC.Cl
InChIInChI=1S/C20H29NO4.ClH/c1-3-24-19(22)18(20(23)25-4-2)14-17-13-16(10-11-21-17)12-15-8-6-5-7-9-15;/h5-9,16-18,21H,3-4,10-14H2,1-2H3;1H
InChIKeyYZVWYOOUQVQPGI-UHFFFAOYSA-N
MW383.92 g/mol
LogP3.15
Rot. Bonds8

About diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride

diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride (PubChem CID 18621452) has the molecular formula C20H30ClNO4 and a molecular weight of 383.92 g/mol. Its IUPAC name is diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride.

Molecular Properties

Compound Namediethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride
PubChem CID18621452
Molecular FormulaC20H30ClNO4
Molecular Weight383.92 g/mol
Exact Mass383.19
IUPAC Namediethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride
SMILESCCOC(=O)C(CC1CC(Cc2ccccc2)CCN1)C(=O)OCC.Cl
InChIInChI=1S/C20H29NO4.ClH/c1-3-24-19(22)18(20(23)25-4-2)14-17-13-16(10-11-21-17)12-15-8-6-5-7-9-15;/h5-9,16-18,21H,3-4,10-14H2,1-2H3;1H
InChIKeyYZVWYOOUQVQPGI-UHFFFAOYSA-N
XLogP3.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate
CID 18621453
(2R,4R)-2,4-dibenzylpiperidine
CID 101092769
(4-benzylpiperidin-2-yl)methanol
CID 91169099
ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate
CID 154428702
1-[[(2S,4R)-4-benzylpiperidin-2-yl]methyl]-3-phenylurea
CID 22966123
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate
CID 2780386
3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid
CID 70398135
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea
CID 142001085
diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate
CID 14883639

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride?
The IUPAC name of diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride (CID 18621452) is diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride.
What is the SMILES notation for diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride?
The canonical SMILES for diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride is CCOC(=O)C(CC1CC(Cc2ccccc2)CCN1)C(=O)OCC.Cl.
What is the InChIKey of diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride?
The InChIKey is YZVWYOOUQVQPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4.ClH/c1-3-24-19(22)18(20(23)25-4-2)14-17-13-16(10-11-21-17)12-15-8-6-5-7-9-15;/h5-9,16-18,21H,3-4,10-14H2,1-2H3;1H.
What are the key properties of diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride?
diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride has a molecular weight of 383.92 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride is sourced from PubChem (CID 18621452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).