2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

C22H35N5O4+2 — CID 9127902

IUPAC2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3c(C)nn(C)c3C)CC2)c(OC)c1OC
InChIInChI=1S/C22H33N5O4/c1-15-20(16(2)25(3)24-15)23-19(28)14-27-11-9-26(10-12-27)13-17-7-8-18(29-4)22(31-6)21(17)30-5/h7-8H,9-14H2,1-6H3,(H,23,28)/p+2
InChIKeyDFJNNOTZPJSPDW-UHFFFAOYSA-P
MW433.55 g/mol
LogP-1.02
Rot. Bonds8

About 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 9127902) has the molecular formula C22H35N5O4+2 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID9127902
Molecular FormulaC22H35N5O4+2
Molecular Weight433.55 g/mol
Exact Mass433.27
IUPAC Name2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3c(C)nn(C)c3C)CC2)c(OC)c1OC
InChIInChI=1S/C22H33N5O4/c1-15-20(16(2)25(3)24-15)23-19(28)14-27-11-9-26(10-12-27)13-17-7-8-18(29-4)22(31-6)21(17)30-5/h7-8H,9-14H2,1-6H3,(H,23,28)/p+2
InChIKeyDFJNNOTZPJSPDW-UHFFFAOYSA-P
XLogP-1.02
TPSA83.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxyphenyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9127591
N-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9127637
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8599686
N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8694729
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate
CID 9127700
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8692694
N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997053
2-(2-methoxy-4-methylphenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9354234
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
2-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]oxy-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9354662
(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8596463
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943687

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 9127902) is 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is COc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3c(C)nn(C)c3C)CC2)c(OC)c1OC.
What is the InChIKey of 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is DFJNNOTZPJSPDW-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H33N5O4/c1-15-20(16(2)25(3)24-15)23-19(28)14-27-11-9-26(10-12-27)13-17-7-8-18(29-4)22(31-6)21(17)30-5/h7-8H,9-14H2,1-6H3,(H,23,28)/p+2.
What are the key properties of 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 433.55 g/mol, XLogP of -1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 9127902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).