2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone

C22H29N2O4+ — CID 4755372

IUPAC2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)Cc3ccccc3)CC2)c(OC)c1OC
InChIInChI=1S/C22H28N2O4/c1-26-19-10-9-18(21(27-2)22(19)28-3)16-23-11-13-24(14-12-23)20(25)15-17-7-5-4-6-8-17/h4-10H,11-16H2,1-3H3/p+1
InChIKeyQBNFMENWTTUJHO-UHFFFAOYSA-O
MW385.48 g/mol
LogP1.18
Rot. Bonds7

About 2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone

2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone (PubChem CID 4755372) has the molecular formula C22H29N2O4+ and a molecular weight of 385.48 g/mol. Its IUPAC name is 2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
PubChem CID4755372
Molecular FormulaC22H29N2O4+
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)Cc3ccccc3)CC2)c(OC)c1OC
InChIInChI=1S/C22H28N2O4/c1-26-19-10-9-18(21(27-2)22(19)28-3)16-23-11-13-24(14-12-23)20(25)15-17-7-5-4-6-8-17/h4-10H,11-16H2,1-3H3/p+1
InChIKeyQBNFMENWTTUJHO-UHFFFAOYSA-O
XLogP1.18
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9069724
1-(4-benzylpiperazin-1-yl)-2-(2,3,4-trimethoxyphenyl)ethanone
CID 9071450
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 21174895
1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-methylbutan-1-one
CID 3325173
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone
CID 4745609
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019
(4-methylthiadiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9069817
3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9429180
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 8867499
1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755120
N-(2-methoxyphenyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9127591

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone (CID 4755372) is 2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone is COc1ccc(C[NH+]2CCN(C(=O)Cc3ccccc3)CC2)c(OC)c1OC.
What is the InChIKey of 2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The InChIKey is QBNFMENWTTUJHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2O4/c1-26-19-10-9-18(21(27-2)22(19)28-3)16-23-11-13-24(14-12-23)20(25)15-17-7-5-4-6-8-17/h4-10H,11-16H2,1-3H3/p+1.
What are the key properties of 2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone has a molecular weight of 385.48 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 4755372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).