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

C23H32N4O3 — CID 110960243

IUPAC4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1OC)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H32N4O3/c1-24-23(25-16-19-14-21(29-3)22(30-4)15-20(19)28-2)27-12-10-26(11-13-27)17-18-8-6-5-7-9-18/h5-9,14-15H,10-13,16-17H2,1-4H3,(H,24,25)
InChIKeyQFRZOJBWCHIJCT-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.61
Rot. Bonds7

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

4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 110960243) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
PubChem CID110960243
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1OC)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H32N4O3/c1-24-23(25-16-19-14-21(29-3)22(30-4)15-20(19)28-2)27-12-10-26(11-13-27)17-18-8-6-5-7-9-18/h5-9,14-15H,10-13,16-17H2,1-4H3,(H,24,25)
InChIKeyQFRZOJBWCHIJCT-UHFFFAOYSA-N
XLogP2.61
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzyl-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413856
4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959763
4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959550
N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111525610
4-benzyl-N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959756
N'-methyl-4-pyrimidin-2-yl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111205229
N',4-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111209994
4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165022
4-benzyl-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 110960005
4-benzyl-N'-methyl-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 110959518
4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 110960531
4-benzyl-N-(2-ethoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110960562

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide (CID 110960243) is 4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide is C/N=C(/NCc1cc(OC)c(OC)cc1OC)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is QFRZOJBWCHIJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-24-23(25-16-19-14-21(29-3)22(30-4)15-20(19)28-2)27-12-10-26(11-13-27)17-18-8-6-5-7-9-18/h5-9,14-15H,10-13,16-17H2,1-4H3,(H,24,25).
What are the key properties of 4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 412.53 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110960243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).