(1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride

C29H36Cl2N2O4 — CID 131749206

IUPAC(1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride
SMILESCl.Cl.NCCCOc1cccc([C@](O)(C(=O)OC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1
InChIInChI=1S/C29H34N2O4.2ClH/c30-17-8-20-34-27-14-7-13-25(21-27)29(33,24-11-5-2-6-12-24)28(32)35-26-15-18-31(19-16-26)22-23-9-3-1-4-10-23;;/h1-7,9-14,21,26,33H,8,15-20,22,30H2;2*1H/t29-;;/m0../s1
InChIKeyUSRDUNPVQBLOGO-UJXPALLWSA-N
MW547.52 g/mol
LogP4.70
Rot. Bonds10

About (1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride

(1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride (PubChem CID 131749206) has the molecular formula C29H36Cl2N2O4 and a molecular weight of 547.52 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride
PubChem CID131749206
Molecular FormulaC29H36Cl2N2O4
Molecular Weight547.52 g/mol
Exact Mass546.21
IUPAC Name(1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride
SMILESCl.Cl.NCCCOc1cccc([C@](O)(C(=O)OC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1
InChIInChI=1S/C29H34N2O4.2ClH/c30-17-8-20-34-27-14-7-13-25(21-27)29(33,24-11-5-2-6-12-24)28(32)35-26-15-18-31(19-16-26)22-23-9-3-1-4-10-23;;/h1-7,9-14,21,26,33H,8,15-20,22,30H2;2*1H/t29-;;/m0../s1
InChIKeyUSRDUNPVQBLOGO-UJXPALLWSA-N
XLogP4.70
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-nitrophenyl)methyl]piperidin-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 15636670
(1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid
CID 122461706
tert-butyl 4-[4-[[3-[2-[(1-benzylpiperidin-4-yl)methoxy]-1-hydroxy-2-oxo-1-phenylethyl]phenoxy]methyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 135158596
azetidin-3-yl 2-[4-[4-[2-[(1-benzylazetidin-3-yl)amino]-1-[4-[3-[2-[(1-benzylpiperidin-4-yl)amino]-1-hydroxy-2-oxo-1-phenylethyl]phenyl]phenyl]-1-hydroxy-2-oxoethyl]phenyl]phenyl]-2-hydroxy-2-phenylacetate
CID 144967805
(1-benzylpiperidin-4-yl) N-(1,1-diphenylethyl)carbamate
CID 10693138
3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
CID 14625124
2-amino-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-phenylpropanamide;dihydrochloride
CID 120597388
3-[3-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]propan-1-amine
CID 14026189
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate
CID 15992
(1-benzylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]-2-phenylacetate
CID 126625372
diphenyl-[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanol;oxalic acid
CID 163328691
(1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate
CID 134180483

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride?
The IUPAC name of (1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride (CID 131749206) is (1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride.
What is the SMILES notation for (1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride?
The canonical SMILES for (1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride is Cl.Cl.NCCCOc1cccc([C@](O)(C(=O)OC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1.
What is the InChIKey of (1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride?
The InChIKey is USRDUNPVQBLOGO-UJXPALLWSA-N. The full InChI is InChI=1S/C29H34N2O4.2ClH/c30-17-8-20-34-27-14-7-13-25(21-27)29(33,24-11-5-2-6-12-24)28(32)35-26-15-18-31(19-16-26)22-23-9-3-1-4-10-23;;/h1-7,9-14,21,26,33H,8,15-20,22,30H2;2*1H/t29-;;/m0../s1.
What are the key properties of (1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride?
(1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride has a molecular weight of 547.52 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride is sourced from PubChem (CID 131749206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).