(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone

C20H24FN2O3+ — CID 4748211

IUPAC(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C20H23FN2O3/c1-25-18-8-5-16(13-19(18)26-2)20(24)23-11-9-22(10-12-23)14-15-3-6-17(21)7-4-15/h3-8,13H,9-12,14H2,1-2H3/p+1
InChIKeyCBQYQYRAROJJPQ-UHFFFAOYSA-O
MW359.42 g/mol
LogP1.38
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 4748211) has the molecular formula C20H24FN2O3+ and a molecular weight of 359.42 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID4748211
Molecular FormulaC20H24FN2O3+
Molecular Weight359.42 g/mol
Exact Mass359.18
IUPAC Name(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C20H23FN2O3/c1-25-18-8-5-16(13-19(18)26-2)20(24)23-11-9-22(10-12-23)14-15-3-6-17(21)7-4-15/h3-8,13H,9-12,14H2,1-2H3/p+1
InChIKeyCBQYQYRAROJJPQ-UHFFFAOYSA-O
XLogP1.38
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone
CID 4753848
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 4755638
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056
2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8749252
(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226727
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 86923254
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 8530428
(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3684044

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 4748211) is (3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone is COc1ccc(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is CBQYQYRAROJJPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23FN2O3/c1-25-18-8-5-16(13-19(18)26-2)20(24)23-11-9-22(10-12-23)14-15-3-6-17(21)7-4-15/h3-8,13H,9-12,14H2,1-2H3/p+1.
What are the key properties of (3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 359.42 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 4748211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).