[(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride

C24H32ClNO3 — CID 174365646

IUPAC[(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride
SMILESCCC(=O)O[C@@H]1CCCN(CCOCc2ccccc2Cc2ccccc2)C1.Cl
InChIInChI=1S/C24H31NO3.ClH/c1-2-24(26)28-23-13-8-14-25(18-23)15-16-27-19-22-12-7-6-11-21(22)17-20-9-4-3-5-10-20;/h3-7,9-12,23H,2,8,13-19H2,1H3;1H/t23-;/m1./s1
InChIKeyZTIVFNGRLOQOFZ-GNAFDRTKSA-N
MW417.98 g/mol
LogP4.63
Rot. Bonds9

About [(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride

[(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride (PubChem CID 174365646) has the molecular formula C24H32ClNO3 and a molecular weight of 417.98 g/mol. Its IUPAC name is [(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride.

Molecular Properties

Compound Name[(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride
PubChem CID174365646
Molecular FormulaC24H32ClNO3
Molecular Weight417.98 g/mol
Exact Mass417.21
IUPAC Name[(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride
SMILESCCC(=O)O[C@@H]1CCCN(CCOCc2ccccc2Cc2ccccc2)C1.Cl
InChIInChI=1S/C24H31NO3.ClH/c1-2-24(26)28-23-13-8-14-25(18-23)15-16-27-19-22-12-7-6-11-21(22)17-20-9-4-3-5-10-20;/h3-7,9-12,23H,2,8,13-19H2,1H3;1H/t23-;/m1./s1
InChIKeyZTIVFNGRLOQOFZ-GNAFDRTKSA-N
XLogP4.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate
CID 57031215
[(3S)-1-benzylpiperidin-3-yl] butanoate
CID 132566601
(1-methylpiperidin-3-yl) 2-phenylacetate
CID 86143291
methyl 4-[(3R)-3-phenylmethoxypiperidin-1-yl]butanoate
CID 58280187
[1-methyl-2-(2-phenylethyl)diazinan-4-yl] propanoate
CID 15644102
(5,6-dibenzylcyclopentadecyl) propanoate
CID 175150185
3-methoxy-1-(4-phenylbutyl)piperidine
CID 137341272
(1-methylpyrrolidin-3-yl) 2-phenylacetate
CID 11127780
1-[2-[(4-benzylphenyl)methoxy]ethyl]pyrrolidine
CID 10732658
3-(3-methoxypiperidin-1-yl)-1-phenylpropan-1-one
CID 103935591
1-cyclohexa-1,3-dien-1-yl-1-phenyl-1-[1-(2-phenylmethoxyethyl)piperidin-3-yl]propan-2-one
CID 143291483
(1-ethylpiperidin-3-yl) 2,2-diphenylacetate;hydrobromide
CID 67518430

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride?
The IUPAC name of [(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride (CID 174365646) is [(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride.
What is the SMILES notation for [(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride?
The canonical SMILES for [(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride is CCC(=O)O[C@@H]1CCCN(CCOCc2ccccc2Cc2ccccc2)C1.Cl.
What is the InChIKey of [(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride?
The InChIKey is ZTIVFNGRLOQOFZ-GNAFDRTKSA-N. The full InChI is InChI=1S/C24H31NO3.ClH/c1-2-24(26)28-23-13-8-14-25(18-23)15-16-27-19-22-12-7-6-11-21(22)17-20-9-4-3-5-10-20;/h3-7,9-12,23H,2,8,13-19H2,1H3;1H/t23-;/m1./s1.
What are the key properties of [(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride?
[(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride has a molecular weight of 417.98 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-[(2-benzylphenyl)methoxy]ethyl]piperidin-3-yl] propanoate;hydrochloride is sourced from PubChem (CID 174365646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).