3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine

C25H34N2O — CID 10429768

IUPAC3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1ccc(CN2CCc3ccc(OCCCN4CCCCC4)cc3CC2)cc1
InChIInChI=1S/C25H34N2O/c1-3-8-22(9-4-1)21-27-17-12-23-10-11-25(20-24(23)13-18-27)28-19-7-16-26-14-5-2-6-15-26/h1,3-4,8-11,20H,2,5-7,12-19,21H2
InChIKeyWLZDODVYGPSSRB-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.54
Rot. Bonds7

About 3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine

3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 10429768) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is 3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID10429768
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1ccc(CN2CCc3ccc(OCCCN4CCCCC4)cc3CC2)cc1
InChIInChI=1S/C25H34N2O/c1-3-8-22(9-4-1)21-27-17-12-23-10-11-25(20-24(23)13-18-27)28-19-7-16-26-14-5-2-6-15-26/h1,3-4,8-11,20H,2,5-7,12-19,21H2
InChIKeyWLZDODVYGPSSRB-UHFFFAOYSA-N
XLogP4.54
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydroquinolin-2-one
CID 90654937
3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 58627735
2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline
CID 142171872
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919
2-benzyl-7-[2-(2,3-dihydroindol-1-yl)ethoxy]-3,4-dihydro-1H-isoquinoline
CID 141038257
1-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-4-ol;methane
CID 159080609
ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 142171690
1-[[4-(2-phenylethoxy)phenyl]methyl]piperidine
CID 15952241
1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride
CID 19375517
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
1-benzylazepane
CID 10954328
1-[3-[[6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]oxy]propyl]piperidine
CID 11545198

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine (CID 10429768) is 3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine is c1ccc(CN2CCc3ccc(OCCCN4CCCCC4)cc3CC2)cc1.
What is the InChIKey of 3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is WLZDODVYGPSSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O/c1-3-8-22(9-4-1)21-27-17-12-23-10-11-25(20-24(23)13-18-27)28-19-7-16-26-14-5-2-6-15-26/h1,3-4,8-11,20H,2,5-7,12-19,21H2.
What are the key properties of 3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine?
3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 378.56 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 10429768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).