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

C22H29ClN2O4 — CID 28752

IUPAC[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
SMILESCOc1cc(C(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C22H28N2O4.ClH/c1-16-6-5-7-17(12-16)15-23-8-10-24(11-9-23)22(25)18-13-19(26-2)21(28-4)20(14-18)27-3;/h5-7,12-14H,8-11,15H2,1-4H3;1H
InChIKeyDGWSBEFWPNKDTJ-UHFFFAOYSA-N
MW420.94 g/mol
LogP-1.43
Rot. Bonds6

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

[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride (PubChem CID 28752) has the molecular formula C22H29ClN2O4 and a molecular weight of 420.94 g/mol. Its IUPAC name is [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride.

Molecular Properties

Compound Name[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
PubChem CID28752
Molecular FormulaC22H29ClN2O4
Molecular Weight420.94 g/mol
Exact Mass420.18
IUPAC Name[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
SMILESCOc1cc(C(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C22H28N2O4.ClH/c1-16-6-5-7-17(12-16)15-23-8-10-24(11-9-23)22(25)18-13-19(26-2)21(28-4)20(14-18)27-3;/h5-7,12-14H,8-11,15H2,1-4H3;1H
InChIKeyDGWSBEFWPNKDTJ-UHFFFAOYSA-N
XLogP-1.43
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753894
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2010985
[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754055
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9105671
(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
CID 9041611
naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7324221
(3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8641664
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride?
The IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride (CID 28752) is [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride.
What is the SMILES notation for [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride?
The canonical SMILES for [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride is COc1cc(C(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)cc(OC)c1OC.[Cl-].
What is the InChIKey of [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride?
The InChIKey is DGWSBEFWPNKDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4.ClH/c1-16-6-5-7-17(12-16)15-23-8-10-24(11-9-23)22(25)18-13-19(26-2)21(28-4)20(14-18)27-3;/h5-7,12-14H,8-11,15H2,1-4H3;1H.
What are the key properties of [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride?
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride has a molecular weight of 420.94 g/mol, XLogP of -1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride is sourced from PubChem (CID 28752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).