2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride

C31H38Cl2N2O — CID 70026664

IUPAC2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCN(Cc1ccccc1)CC2
InChIInChI=1S/C31H36N2O.2ClH/c34-31(21-25-13-17-32(18-14-25)23-26-7-3-1-4-8-26)30-12-11-28-15-19-33(20-16-29(28)22-30)24-27-9-5-2-6-10-27;;/h1-12,22,25H,13-21,23-24H2;2*1H
InChIKeyCDIDJMXLJMIGHR-UHFFFAOYSA-N
MW525.56 g/mol
LogP6.62
Rot. Bonds7

About 2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride

2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride (PubChem CID 70026664) has the molecular formula C31H38Cl2N2O and a molecular weight of 525.56 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride
PubChem CID70026664
Molecular FormulaC31H38Cl2N2O
Molecular Weight525.56 g/mol
Exact Mass524.24
IUPAC Name2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCN(Cc1ccccc1)CC2
InChIInChI=1S/C31H36N2O.2ClH/c34-31(21-25-13-17-32(18-14-25)23-26-7-3-1-4-8-26)30-12-11-28-15-19-33(20-16-29(28)22-30)24-27-9-5-2-6-10-27;;/h1-12,22,25H,13-21,23-24H2;2*1H
InChIKeyCDIDJMXLJMIGHR-UHFFFAOYSA-N
XLogP6.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride
CID 18620857
methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
CID 18621055
4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride
CID 18620996
4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride
CID 139815073
1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride
CID 19375517
1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 18620639
2-(1-benzylpiperidin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)ethanone
CID 10406365
N-[4-[2-(1-benzylpiperidin-4-yl)acetyl]phenyl]acetamide
CID 19968938
(1-benzylpiperidin-4-yl)methyl 2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylate
CID 67160398
1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one
CID 18621089
1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 70207320
ethyl 2-[2-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride
CID 18620812

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride (CID 70026664) is 2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride is Cl.Cl.O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCN(Cc1ccccc1)CC2.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride?
The InChIKey is CDIDJMXLJMIGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O.2ClH/c34-31(21-25-13-17-32(18-14-25)23-26-7-3-1-4-8-26)30-12-11-28-15-19-33(20-16-29(28)22-30)24-27-9-5-2-6-10-27;;/h1-12,22,25H,13-21,23-24H2;2*1H.
What are the key properties of 2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride?
2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride has a molecular weight of 525.56 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride is sourced from PubChem (CID 70026664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).