N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide

C21H32N6O3 — CID 109413595

IUPACN'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCn1cccn1)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C21H32N6O3/c1-22-21(23-7-9-27-8-5-6-24-27)26-12-10-25(11-13-26)16-17-14-18(28-2)20(30-4)19(15-17)29-3/h5-6,8,14-15H,7,9-13,16H2,1-4H3,(H,22,23)
InChIKeyWGLIAQLDJKIYMY-UHFFFAOYSA-N
MW416.53 g/mol
LogP1.30
Rot. Bonds8

About N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide

N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 109413595) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
PubChem CID109413595
Molecular FormulaC21H32N6O3
Molecular Weight416.53 g/mol
Exact Mass416.25
IUPAC NameN'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCn1cccn1)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C21H32N6O3/c1-22-21(23-7-9-27-8-5-6-24-27)26-12-10-25(11-13-26)16-17-14-18(28-2)20(30-4)19(15-17)29-3/h5-6,8,14-15H,7,9-13,16H2,1-4H3,(H,22,23)
InChIKeyWGLIAQLDJKIYMY-UHFFFAOYSA-N
XLogP1.30
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-(2-methylsulfanylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413616
N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413634
N-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413830
N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413744
N-benzyl-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413856
N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109414003
N'-methyl-N-(2-pyridin-3-yloxyethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109414100
methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide
CID 109413867
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413731
N'-methyl-N-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 110934489
N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413935
N'-methyl-N-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110934488

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide (CID 109413595) is N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide is C/N=C(\NCCn1cccn1)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is WGLIAQLDJKIYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-22-21(23-7-9-27-8-5-6-24-27)26-12-10-25(11-13-26)16-17-14-18(28-2)20(30-4)19(15-17)29-3/h5-6,8,14-15H,7,9-13,16H2,1-4H3,(H,22,23).
What are the key properties of N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 416.53 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109413595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).