2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride

C31H40Cl2N2OS — CID 70203761

IUPAC2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
SMILESCl.Cl.O=S(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CN(Cc1ccccc1)CCC2
InChIInChI=1S/C31H38N2OS.2ClH/c34-35(21-17-26-15-19-32(20-16-26)23-27-8-3-1-4-9-27)31-14-13-29-12-7-18-33(25-30(29)22-31)24-28-10-5-2-6-11-28;;/h1-6,8-11,13-14,22,26H,7,12,15-21,23-25H2;2*1H
InChIKeyZMCCQGPMFZDBGU-UHFFFAOYSA-N
MW559.65 g/mol
LogP6.89
Rot. Bonds8

About 2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride

2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride (PubChem CID 70203761) has the molecular formula C31H40Cl2N2OS and a molecular weight of 559.65 g/mol. Its IUPAC name is 2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride.

Molecular Properties

Compound Name2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
PubChem CID70203761
Molecular FormulaC31H40Cl2N2OS
Molecular Weight559.65 g/mol
Exact Mass558.22
IUPAC Name2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
SMILESCl.Cl.O=S(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CN(Cc1ccccc1)CCC2
InChIInChI=1S/C31H38N2OS.2ClH/c34-35(21-17-26-15-19-32(20-16-26)23-27-8-3-1-4-9-27)31-14-13-29-12-7-18-33(25-30(29)22-31)24-28-10-5-2-6-11-28;;/h1-6,8-11,13-14,22,26H,7,12,15-21,23-25H2;2*1H
InChIKeyZMCCQGPMFZDBGU-UHFFFAOYSA-N
XLogP6.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride with MolForge

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Related Compounds

2-benzyl-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
CID 142634815
1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one
CID 18621034
8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
CID 70206576
1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 22980064
2-(1-benzylpiperidin-4-yl)ethanamine;dihydrochloride
CID 17221509
4-[[4-[3-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-oxopropyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 18620917
1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one
CID 18620643
4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one
CID 18620598
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride
CID 18620857
3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride
CID 139815100
6-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole
CID 141348603

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride?
The IUPAC name of 2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride (CID 70203761) is 2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride.
What is the SMILES notation for 2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride?
The canonical SMILES for 2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride is Cl.Cl.O=S(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CN(Cc1ccccc1)CCC2.
What is the InChIKey of 2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride?
The InChIKey is ZMCCQGPMFZDBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2OS.2ClH/c34-35(21-17-26-15-19-32(20-16-26)23-27-8-3-1-4-9-27)31-14-13-29-12-7-18-33(25-30(29)22-31)24-28-10-5-2-6-11-28;;/h1-6,8-11,13-14,22,26H,7,12,15-21,23-25H2;2*1H.
What are the key properties of 2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride?
2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride has a molecular weight of 559.65 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride is sourced from PubChem (CID 70203761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).