4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium

C25H40N5+ — CID 163822480

IUPAC4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium
SMILESNCCCC[NH+](CC1CN(Cc2ccccc2)CCN1)C1CCCC2=C1N=CCC2
InChIInChI=1S/C25H39N5/c26-13-4-5-16-30(24-12-6-10-22-11-7-14-28-25(22)24)20-23-19-29(17-15-27-23)18-21-8-2-1-3-9-21/h1-3,8-9,14,23-24,27H,4-7,10-13,15-20,26H2/p+1
InChIKeyNWPCKWDRMWTHHC-UHFFFAOYSA-O
MW410.63 g/mol
LogP1.76
Rot. Bonds9

About 4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium

4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium (PubChem CID 163822480) has the molecular formula C25H40N5+ and a molecular weight of 410.63 g/mol. Its IUPAC name is 4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium.

Molecular Properties

Compound Name4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium
PubChem CID163822480
Molecular FormulaC25H40N5+
Molecular Weight410.63 g/mol
Exact Mass410.33
IUPAC Name4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium
SMILESNCCCC[NH+](CC1CN(Cc2ccccc2)CCN1)C1CCCC2=C1N=CCC2
InChIInChI=1S/C25H39N5/c26-13-4-5-16-30(24-12-6-10-22-11-7-14-28-25(22)24)20-23-19-29(17-15-27-23)18-21-8-2-1-3-9-21/h1-3,8-9,14,23-24,27H,4-7,10-13,15-20,26H2/p+1
InChIKeyNWPCKWDRMWTHHC-UHFFFAOYSA-O
XLogP1.76
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium 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

N'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine
CID 163822481
(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
(3S)-1-benzyl-3-(3-phenylprop-2-enyl)piperazine
CID 69486967
[(2R)-4-benzylpiperazin-2-yl]methanol;hydrochloride
CID 155487244
1-benzyl-3-butylpiperazine
CID 19353079
(2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide
CID 143311626
5-(1-benzylpyrrolidin-3-yl)pentan-1-amine
CID 123137581
1-benzyl-3-(phenylmethoxymethyl)piperazine
CID 53395029
1-benzyl-3-[(4-fluorophenyl)methyl]piperazine
CID 18703475
(2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide;molecular hydrogen
CID 143311625
3-(4-benzylpiperazin-2-yl)propoxy-trimethylsilane
CID 123685954
(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949

Frequently Asked Questions

What is the IUPAC name of 4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium?
The IUPAC name of 4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium (CID 163822480) is 4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium.
What is the SMILES notation for 4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium?
The canonical SMILES for 4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium is NCCCC[NH+](CC1CN(Cc2ccccc2)CCN1)C1CCCC2=C1N=CCC2.
What is the InChIKey of 4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium?
The InChIKey is NWPCKWDRMWTHHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H39N5/c26-13-4-5-16-30(24-12-6-10-22-11-7-14-28-25(22)24)20-23-19-29(17-15-27-23)18-21-8-2-1-3-9-21/h1-3,8-9,14,23-24,27H,4-7,10-13,15-20,26H2/p+1.
What are the key properties of 4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium?
4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium has a molecular weight of 410.63 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium is sourced from PubChem (CID 163822480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).