[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone

C19H24N3O2+ — CID 4741479

IUPAC[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
SMILESCCOc1ccc(C[NH+]2CCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C19H23N3O2/c1-2-24-18-5-3-16(4-6-18)15-21-11-13-22(14-12-21)19(23)17-7-9-20-10-8-17/h3-10H,2,11-15H2,1H3/p+1
InChIKeyIKDLLEYZEKGDTG-UHFFFAOYSA-O
MW326.42 g/mol
LogP1.02
Rot. Bonds5

About [4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone

[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone (PubChem CID 4741479) has the molecular formula C19H24N3O2+ and a molecular weight of 326.42 g/mol. Its IUPAC name is [4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
PubChem CID4741479
Molecular FormulaC19H24N3O2+
Molecular Weight326.42 g/mol
Exact Mass326.19
IUPAC Name[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
SMILESCCOc1ccc(C[NH+]2CCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C19H23N3O2/c1-2-24-18-5-3-16(4-6-18)15-21-11-13-22(14-12-21)19(23)17-7-9-20-10-8-17/h3-10H,2,11-15H2,1H3/p+1
InChIKeyIKDLLEYZEKGDTG-UHFFFAOYSA-O
XLogP1.02
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
CID 9226221
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 4755638
pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753894
(5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226069
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226727
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
(4-ethylpiperazin-4-ium-1-yl)-[4-(morpholin-4-ium-4-ylmethyl)phenyl]methanone
CID 7368546

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone (CID 4741479) is [4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone is CCOc1ccc(C[NH+]2CCN(C(=O)c3ccncc3)CC2)cc1.
What is the InChIKey of [4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
The InChIKey is IKDLLEYZEKGDTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O2/c1-2-24-18-5-3-16(4-6-18)15-21-11-13-22(14-12-21)19(23)17-7-9-20-10-8-17/h3-10H,2,11-15H2,1H3/p+1.
What are the key properties of [4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone has a molecular weight of 326.42 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 4741479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).