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

C21H36N4O3S — CID 109413935

IUPACN'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)(C)SC)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C21H36N4O3S/c1-21(2,29-7)15-23-20(22-3)25-10-8-24(9-11-25)14-16-12-17(26-4)19(28-6)18(13-16)27-5/h12-13H,8-11,14-15H2,1-7H3,(H,22,23)
InChIKeyXPANGWUXRWDAIJ-UHFFFAOYSA-N
MW424.61 g/mol
LogP2.55
Rot. Bonds8

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

N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 109413935) has the molecular formula C21H36N4O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
PubChem CID109413935
Molecular FormulaC21H36N4O3S
Molecular Weight424.61 g/mol
Exact Mass424.25
IUPAC NameN'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)(C)SC)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C21H36N4O3S/c1-21(2,29-7)15-23-20(22-3)25-10-8-24(9-11-25)14-16-12-17(26-4)19(28-6)18(13-16)27-5/h12-13H,8-11,14-15H2,1-7H3,(H,22,23)
InChIKeyXPANGWUXRWDAIJ-UHFFFAOYSA-N
XLogP2.55
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzyl-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413856
N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413634
N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413595
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-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413744
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-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413830
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413932
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413334
methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
CID 19983175

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide (CID 109413935) is N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide is C/N=C(\NCC(C)(C)SC)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is XPANGWUXRWDAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3S/c1-21(2,29-7)15-23-20(22-3)25-10-8-24(9-11-25)14-16-12-17(26-4)19(28-6)18(13-16)27-5/h12-13H,8-11,14-15H2,1-7H3,(H,22,23).
What are the key properties of N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 424.61 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109413935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).