pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone

C20H26N3O4+ — CID 4753894

IUPACpyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cc(C[NH+]2CCN(C(=O)c3ccncc3)CC2)cc(OC)c1OC
InChIInChI=1S/C20H25N3O4/c1-25-17-12-15(13-18(26-2)19(17)27-3)14-22-8-10-23(11-9-22)20(24)16-4-6-21-7-5-16/h4-7,12-13H,8-11,14H2,1-3H3/p+1
InChIKeyOLILSJACIGZNJK-UHFFFAOYSA-O
MW372.45 g/mol
LogP0.65
Rot. Bonds6

About pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone

pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 4753894) has the molecular formula C20H26N3O4+ and a molecular weight of 372.45 g/mol. Its IUPAC name is pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Namepyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID4753894
Molecular FormulaC20H26N3O4+
Molecular Weight372.45 g/mol
Exact Mass372.19
IUPAC Namepyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cc(C[NH+]2CCN(C(=O)c3ccncc3)CC2)cc(OC)c1OC
InChIInChI=1S/C20H25N3O4/c1-25-17-12-15(13-18(26-2)19(17)27-3)14-22-8-10-23(11-9-22)20(24)16-4-6-21-7-5-16/h4-7,12-13H,8-11,14H2,1-3H3/p+1
InChIKeyOLILSJACIGZNJK-UHFFFAOYSA-O
XLogP0.65
TPSA65.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226727
naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7324221
ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444750
[4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 6967992
[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754055
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
(5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226327
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2010985
[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 4741479
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247

Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 4753894) is pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is COc1cc(C[NH+]2CCN(C(=O)c3ccncc3)CC2)cc(OC)c1OC.
What is the InChIKey of pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is OLILSJACIGZNJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O4/c1-25-17-12-15(13-18(26-2)19(17)27-3)14-22-8-10-23(11-9-22)20(24)16-4-6-21-7-5-16/h4-7,12-13H,8-11,14H2,1-3H3/p+1.
What are the key properties of pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 372.45 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 4753894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).