N'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine

C25H39N5 — CID 163822481

IUPACN'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine
SMILESNCCCCN(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
InChIKeyNWPCKWDRMWTHHC-UHFFFAOYSA-N
MW409.62 g/mol
LogP3.17
Rot. Bonds9

About N'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine

N'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 163822481) has the molecular formula C25H39N5 and a molecular weight of 409.62 g/mol. Its IUPAC name is N'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine
PubChem CID163822481
Molecular FormulaC25H39N5
Molecular Weight409.62 g/mol
Exact Mass409.32
IUPAC NameN'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine
SMILESNCCCCN(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
InChIKeyNWPCKWDRMWTHHC-UHFFFAOYSA-N
XLogP3.17
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine with MolForge

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Related Compounds

4-aminobutyl-[(4-benzylpiperazin-2-yl)methyl]-(3,4,5,6,7,8-hexahydroquinolin-8-yl)azanium
CID 163822480
N-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 170233659
(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
[(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
N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(2R)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methyl]butane-1,4-diamine
CID 155767231
(3S)-1-benzyl-3-(3-phenylprop-2-enyl)piperazine
CID 69486967
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

Frequently Asked Questions

What is the IUPAC name of N'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine?
The IUPAC name of N'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine (CID 163822481) is N'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine.
What is the SMILES notation for N'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine?
The canonical SMILES for N'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine is NCCCCN(CC1CN(Cc2ccccc2)CCN1)C1CCCC2=C1N=CCC2.
What is the InChIKey of N'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine?
The InChIKey is NWPCKWDRMWTHHC-UHFFFAOYSA-N. 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.
What are the key properties of N'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine?
N'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 409.62 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-benzylpiperazin-2-yl)methyl]-N'-(3,4,5,6,7,8-hexahydroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 163822481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).