1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium

C20H34N2O+2 — CID 4745774

IUPAC1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCCOc1ccc(C[NH+]2CC[NH+](C3CCCCCC3)CC2)cc1
InChIInChI=1S/C20H32N2O/c1-2-23-20-11-9-18(10-12-20)17-21-13-15-22(16-14-21)19-7-5-3-4-6-8-19/h9-12,19H,2-8,13-17H2,1H3/p+2
InChIKeyFMLQOWWDZWZWGK-UHFFFAOYSA-P
MW318.51 g/mol
LogP1.09
Rot. Bonds5

About 1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium

1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 4745774) has the molecular formula C20H34N2O+2 and a molecular weight of 318.51 g/mol. Its IUPAC name is 1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID4745774
Molecular FormulaC20H34N2O+2
Molecular Weight318.51 g/mol
Exact Mass318.27
IUPAC Name1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCCOc1ccc(C[NH+]2CC[NH+](C3CCCCCC3)CC2)cc1
InChIInChI=1S/C20H32N2O/c1-2-23-20-11-9-18(10-12-20)17-21-13-15-22(16-14-21)19-7-5-3-4-6-8-19/h9-12,19H,2-8,13-17H2,1H3/p+2
InChIKeyFMLQOWWDZWZWGK-UHFFFAOYSA-P
XLogP1.09
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-cycloheptyl-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 7120136
1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
CID 6945670
1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959
1-ethyl-4-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 7026518
1-cyclopentyl-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium
CID 4742397
4-[(4-ethoxyphenyl)methyl]morpholin-4-ium
CID 6942864
1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium
CID 7471844
benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
CID 4124603
1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium
CID 5064867
1-[(4-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 4745692
N-[(4-ethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331532
N-(1-benzylpiperidin-1-ium-4-yl)-N-[(4-ethoxyphenyl)methyl]cyclohexanecarboxamide
CID 6961826

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium (CID 4745774) is 1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium is CCOc1ccc(C[NH+]2CC[NH+](C3CCCCCC3)CC2)cc1.
What is the InChIKey of 1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is FMLQOWWDZWZWGK-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H32N2O/c1-2-23-20-11-9-18(10-12-20)17-21-13-15-22(16-14-21)19-7-5-3-4-6-8-19/h9-12,19H,2-8,13-17H2,1H3/p+2.
What are the key properties of 1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium?
1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 318.51 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 4745774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).