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

C22H29N2O4+ — CID 4754056

IUPAC[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[NH+](Cc3ccc(C)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O4/c1-16-5-7-17(8-6-16)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
InChIKeyCSYPADHIEKNFER-UHFFFAOYSA-O
MW385.48 g/mol
LogP1.56
Rot. Bonds6

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

[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 4754056) has the molecular formula C22H29N2O4+ and a molecular weight of 385.48 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID4754056
Molecular FormulaC22H29N2O4+
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[NH+](Cc3ccc(C)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O4/c1-16-5-7-17(8-6-16)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
InChIKeyCSYPADHIEKNFER-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

[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754055
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2010985
pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753894
2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7344637
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 17367991
(3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8641664
(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
CID 9041611
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444750

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 4754056) is [4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CC[NH+](Cc3ccc(C)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of [4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is CSYPADHIEKNFER-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2O4/c1-16-5-7-17(8-6-16)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-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-[(4-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-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 4754056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).