5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine

C21H27N3 — CID 113361696

IUPAC5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESc1ccc(CN2CCN(C3CCNCc4ccccc43)CC2)cc1
InChIInChI=1S/C21H27N3/c1-2-6-18(7-3-1)17-23-12-14-24(15-13-23)21-10-11-22-16-19-8-4-5-9-20(19)21/h1-9,21-22H,10-17H2
InChIKeyCIJLVRBWLVTMIA-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.04
Rot. Bonds3

About 5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine

5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 113361696) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID113361696
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC Name5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESc1ccc(CN2CCN(C3CCNCc4ccccc43)CC2)cc1
InChIInChI=1S/C21H27N3/c1-2-6-18(7-3-1)17-23-12-14-24(15-13-23)21-10-11-22-16-19-8-4-5-9-20(19)21/h1-9,21-22H,10-17H2
InChIKeyCIJLVRBWLVTMIA-UHFFFAOYSA-N
XLogP3.04
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine 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-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperidin-4-yl]methanol
CID 103983164
5-(4-propan-2-ylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 103983221
1-[4-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)-1,4-diazepan-1-yl]ethanone
CID 103983370
1-benzyl-4-(1,2-dihydroacenaphthylen-1-yl)piperazine
CID 68830875
(4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 113241095
5-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 103983111
N,N-diethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)pyrrolidin-3-amine
CID 103983445
N-methyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl)piperidine-4-carboxamide
CID 103983216
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-benzyl-4-[(3S)-3-fluoropiperidin-4-yl]piperazine
CID 170185695
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
4-[4-(2-methylpropyl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline
CID 63938599

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 113361696) is 5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine is c1ccc(CN2CCN(C3CCNCc4ccccc43)CC2)cc1.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is CIJLVRBWLVTMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3/c1-2-6-18(7-3-1)17-23-12-14-24(15-13-23)21-10-11-22-16-19-8-4-5-9-20(19)21/h1-9,21-22H,10-17H2.
What are the key properties of 5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 321.47 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 113361696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).