2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride

C36H43Cl3N2O4 — CID 22741788

IUPAC2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride
SMILESCC(=O)OCCOC1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1.Cl
InChIInChI=1S/C36H42Cl2N2O4.ClH/c1-28(41)43-24-25-44-36(30-12-6-3-7-13-30)18-22-39(23-19-36)20-8-16-35(31-14-15-32(37)33(38)26-31)17-9-21-40(27-35)34(42)29-10-4-2-5-11-29;/h2-7,10-15,26H,8-9,16-25,27H2,1H3;1H
InChIKeyGQSKGWSAYUJNRK-UHFFFAOYSA-N
MW674.11 g/mol
LogP7.94
Rot. Bonds11

About 2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride

2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride (PubChem CID 22741788) has the molecular formula C36H43Cl3N2O4 and a molecular weight of 674.11 g/mol. Its IUPAC name is 2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride.

Molecular Properties

Compound Name2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride
PubChem CID22741788
Molecular FormulaC36H43Cl3N2O4
Molecular Weight674.11 g/mol
Exact Mass672.23
IUPAC Name2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride
SMILESCC(=O)OCCOC1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1.Cl
InChIInChI=1S/C36H42Cl2N2O4.ClH/c1-28(41)43-24-25-44-36(30-12-6-3-7-13-30)18-22-39(23-19-36)20-8-16-35(31-14-15-32(37)33(38)26-31)17-9-21-40(27-35)34(42)29-10-4-2-5-11-29;/h2-7,10-15,26H,8-9,16-25,27H2,1H3;1H
InChIKeyGQSKGWSAYUJNRK-UHFFFAOYSA-N
XLogP7.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.11
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride with MolForge

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Related Compounds

[3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 21300148
N-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-N-methylacetamide;hydrate;hydrochloride
CID 139678217
[(3R)-3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 15406580
[3-(3,4-dichlorophenyl)-3-[3-[4-[methyl(pentyl)amino]-4-phenylpiperidin-1-yl]propyl]piperidin-1-yl]-phenylmethanone
CID 57095419
[3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride
CID 22741815
[3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidin-1-yl]-phenylmethanone
CID 22741724
[3-(3,4-dichlorophenyl)-3-[(4-methyl-4-phenylpiperidin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 54113781
[3-(3,4-dimethylphenyl)-3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 10279216
[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone
CID 54102650
3-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 23294214
[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone
CID 22741745
1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one
CID 100991092

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride?
The IUPAC name of 2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride (CID 22741788) is 2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride.
What is the SMILES notation for 2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride?
The canonical SMILES for 2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride is CC(=O)OCCOC1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1.Cl.
What is the InChIKey of 2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride?
The InChIKey is GQSKGWSAYUJNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Cl2N2O4.ClH/c1-28(41)43-24-25-44-36(30-12-6-3-7-13-30)18-22-39(23-19-36)20-8-16-35(31-14-15-32(37)33(38)26-31)17-9-21-40(27-35)34(42)29-10-4-2-5-11-29;/h2-7,10-15,26H,8-9,16-25,27H2,1H3;1H.
What are the key properties of 2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride?
2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride has a molecular weight of 674.11 g/mol, XLogP of 7.94, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride is sourced from PubChem (CID 22741788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).