[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone

C21H27N2O2+ — CID 4744212

IUPAC[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
SMILESCCc1ccc(C[NH+]2CCN(C(=O)c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-3-17-7-9-18(10-8-17)16-22-11-13-23(14-12-22)21(24)19-5-4-6-20(15-19)25-2/h4-10,15H,3,11-14,16H2,1-2H3/p+1
InChIKeyDAHWCIMRZHCUKU-UHFFFAOYSA-O
MW339.46 g/mol
LogP1.80
Rot. Bonds5

About [4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone

[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 4744212) has the molecular formula C21H27N2O2+ and a molecular weight of 339.46 g/mol. Its IUPAC name is [4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
PubChem CID4744212
Molecular FormulaC21H27N2O2+
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Name[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
SMILESCCc1ccc(C[NH+]2CCN(C(=O)c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-3-17-7-9-18(10-8-17)16-22-11-13-23(14-12-22)21(24)19-5-4-6-20(15-19)25-2/h4-10,15H,3,11-14,16H2,1-2H3/p+1
InChIKeyDAHWCIMRZHCUKU-UHFFFAOYSA-O
XLogP1.80
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4754563
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
(3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4744262
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 6939773
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 8779123
(3-fluorophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4755342
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
(2-fluorophenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3348086

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone (CID 4744212) is [4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone is CCc1ccc(C[NH+]2CCN(C(=O)c3cccc(OC)c3)CC2)cc1.
What is the InChIKey of [4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is DAHWCIMRZHCUKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O2/c1-3-17-7-9-18(10-8-17)16-22-11-13-23(14-12-22)21(24)19-5-4-6-20(15-19)25-2/h4-10,15H,3,11-14,16H2,1-2H3/p+1.
What are the key properties of [4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone?
[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 339.46 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 4744212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).