(2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone

C22H29N2O5+ — CID 7459902

IUPAC(2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)c3cccc(OC)c3OC)CC2)c(OC)c1
InChIInChI=1S/C22H28N2O5/c1-26-17-9-8-16(20(14-17)28-3)15-23-10-12-24(13-11-23)22(25)18-6-5-7-19(27-2)21(18)29-4/h5-9,14H,10-13,15H2,1-4H3/p+1
InChIKeyCISXEBKXYGTLOL-UHFFFAOYSA-O
MW401.48 g/mol
LogP1.26
Rot. Bonds7

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

(2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 7459902) has the molecular formula C22H29N2O5+ and a molecular weight of 401.48 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID7459902
Molecular FormulaC22H29N2O5+
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name(2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)c3cccc(OC)c3OC)CC2)c(OC)c1
InChIInChI=1S/C22H28N2O5/c1-26-17-9-8-16(20(14-17)28-3)15-23-10-12-24(13-11-23)22(25)18-6-5-7-19(27-2)21(18)29-4/h5-9,14H,10-13,15H2,1-4H3/p+1
InChIKeyCISXEBKXYGTLOL-UHFFFAOYSA-O
XLogP1.26
TPSA61.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

(2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4752439
naphthalen-1-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7344591
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 4754464
naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7324221
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 7299453
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone
CID 2230762
1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-methylbutan-1-one
CID 3325173
(2-fluorophenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3348086
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
CID 163403651
CID 163403651
1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4743388

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 7459902) is (2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is COc1ccc(C[NH+]2CCN(C(=O)c3cccc(OC)c3OC)CC2)c(OC)c1.
What is the InChIKey of (2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is CISXEBKXYGTLOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2O5/c1-26-17-9-8-16(20(14-17)28-3)15-23-10-12-24(13-11-23)22(25)18-6-5-7-19(27-2)21(18)29-4/h5-9,14H,10-13,15H2,1-4H3/p+1.
What are the key properties of (2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
(2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 401.48 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 7459902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).