1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium

C17H28N2+2 — CID 6937897

IUPAC1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium
SMILESC[C@@H]1CC[C@@H]([NH+]2CC[NH+](Cc3ccccc3)CC2)C1
InChIInChI=1S/C17H26N2/c1-15-7-8-17(13-15)19-11-9-18(10-12-19)14-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3/p+2/t15-,17-/m1/s1
InChIKeyNCKWDNWFEUMYFJ-NVXWUHKLSA-P
MW260.42 g/mol
LogP0.16
Rot. Bonds3

About 1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium

1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium (PubChem CID 6937897) has the molecular formula C17H28N2+2 and a molecular weight of 260.42 g/mol. Its IUPAC name is 1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium
PubChem CID6937897
Molecular FormulaC17H28N2+2
Molecular Weight260.42 g/mol
Exact Mass260.22
IUPAC Name1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium
SMILESC[C@@H]1CC[C@@H]([NH+]2CC[NH+](Cc3ccccc3)CC2)C1
InChIInChI=1S/C17H26N2/c1-15-7-8-17(13-15)19-11-9-18(10-12-19)14-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3/p+2/t15-,17-/m1/s1
InChIKeyNCKWDNWFEUMYFJ-NVXWUHKLSA-P
XLogP0.16
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

Cyclizine
CID 6726
Benzathine
CID 8793
1-Benzylpiperazine
CID 75994
Benzhydrylpiperazine
CID 70048
Isopropylbenzylamine
CID 66024
Norbenzphetamine
CID 102554
1-(Bis(4-fluorophenyl)methyl)piperazine
CID 152932
1-(3-Fluorobenzyl)piperazine
CID 903813
1-Benzyl-4-methyl-piperazine
CID 763557
N-Benzylamphetamine
CID 10149140
Bis(alpha-methylbenzyl)amine
CID 24804
1-(4-Fluorobenzyl)piperazine
CID 796563

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium (CID 6937897) is 1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium is C[C@@H]1CC[C@@H]([NH+]2CC[NH+](Cc3ccccc3)CC2)C1.
What is the InChIKey of 1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium?
The InChIKey is NCKWDNWFEUMYFJ-NVXWUHKLSA-P. The full InChI is InChI=1S/C17H26N2/c1-15-7-8-17(13-15)19-11-9-18(10-12-19)14-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3/p+2/t15-,17-/m1/s1.
What are the key properties of 1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium?
1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium has a molecular weight of 260.42 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium is sourced from PubChem (CID 6937897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).