[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C22H29N2O4+ — CID 7405247

IUPAC[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O4/c1-16-7-5-6-8-17(16)15-23-9-11-24(12-10-23)22(25)18-13-19(26-2)21(28-4)20(14-18)27-3/h5-8,13-14H,9-12,15H2,1-4H3/p+1
InChIKeyGGAOCVNGJMKBOF-UHFFFAOYSA-O
MW385.48 g/mol
LogP1.56
Rot. Bonds6

About [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 7405247) has the molecular formula C22H29N2O4+ and a molecular weight of 385.48 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID7405247
Molecular FormulaC22H29N2O4+
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O4/c1-16-7-5-6-8-17(16)15-23-9-11-24(12-10-23)22(25)18-13-19(26-2)21(28-4)20(14-18)27-3/h5-8,13-14H,9-12,15H2,1-4H3/p+1
InChIKeyGGAOCVNGJMKBOF-UHFFFAOYSA-O
XLogP1.56
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8641664
(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 6958857
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116501
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9092139
(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4742848
3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9429180
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2010985

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 7405247) is [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc(OC)c1OC.
What is the InChIKey of [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is GGAOCVNGJMKBOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2O4/c1-16-7-5-6-8-17(16)15-23-9-11-24(12-10-23)22(25)18-13-19(26-2)21(28-4)20(14-18)27-3/h5-8,13-14H,9-12,15H2,1-4H3/p+1.
What are the key properties of [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 385.48 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 7405247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).