1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride

C25H34Cl2N2O — CID 19375517

IUPAC1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCCCC1)c1ccc2c(c1)CCN(Cc1ccccc1)CC2
InChIInChI=1S/C25H32N2O.2ClH/c28-25(13-18-26-14-5-2-6-15-26)24-10-9-22-11-16-27(17-12-23(22)19-24)20-21-7-3-1-4-8-21;;/h1,3-4,7-10,19H,2,5-6,11-18,20H2;2*1H
InChIKeyXEKDYYFLMKILHW-UHFFFAOYSA-N
MW449.47 g/mol
LogP5.19
Rot. Bonds6

About 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride

1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride (PubChem CID 19375517) has the molecular formula C25H34Cl2N2O and a molecular weight of 449.47 g/mol. Its IUPAC name is 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride
PubChem CID19375517
Molecular FormulaC25H34Cl2N2O
Molecular Weight449.47 g/mol
Exact Mass448.20
IUPAC Name1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCCCC1)c1ccc2c(c1)CCN(Cc1ccccc1)CC2
InChIInChI=1S/C25H32N2O.2ClH/c28-25(13-18-26-14-5-2-6-15-26)24-10-9-22-11-16-27(17-12-23(22)19-24)20-21-7-3-1-4-8-21;;/h1,3-4,7-10,19H,2,5-6,11-18,20H2;2*1H
InChIKeyXEKDYYFLMKILHW-UHFFFAOYSA-N
XLogP5.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;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
2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride
CID 70026664
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
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
3-(4-benzylpiperazin-1-yl)-1-(3-fluorophenyl)propan-1-one
CID 10294335
3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 10429768
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
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 55521152
3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride
CID 10159552
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
1-benzylazepane
CID 10954328

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride?
The IUPAC name of 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride (CID 19375517) is 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride.
What is the SMILES notation for 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride?
The canonical SMILES for 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride is Cl.Cl.O=C(CCN1CCCCC1)c1ccc2c(c1)CCN(Cc1ccccc1)CC2.
What is the InChIKey of 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride?
The InChIKey is XEKDYYFLMKILHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O.2ClH/c28-25(13-18-26-14-5-2-6-15-26)24-10-9-22-11-16-27(17-12-23(22)19-24)20-21-7-3-1-4-8-21;;/h1,3-4,7-10,19H,2,5-6,11-18,20H2;2*1H.
What are the key properties of 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride?
1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride has a molecular weight of 449.47 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride is sourced from PubChem (CID 19375517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).