4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide

C24H34N4O3 — CID 110959763

IUPAC4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCOc1c(OC)cc(CN/C(=N/C)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H34N4O3/c1-5-31-23-21(29-3)15-20(16-22(23)30-4)17-26-24(25-2)28-13-11-27(12-14-28)18-19-9-7-6-8-10-19/h6-10,15-16H,5,11-14,17-18H2,1-4H3,(H,25,26)
InChIKeyDMVNWADUXAWSOO-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.00
Rot. Bonds8

About 4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide

4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 110959763) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID110959763
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCOc1c(OC)cc(CN/C(=N/C)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H34N4O3/c1-5-31-23-21(29-3)15-20(16-22(23)30-4)17-26-24(25-2)28-13-11-27(12-14-28)18-19-9-7-6-8-10-19/h6-10,15-16H,5,11-14,17-18H2,1-4H3,(H,25,26)
InChIKeyDMVNWADUXAWSOO-UHFFFAOYSA-N
XLogP3.00
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.00
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
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961082
4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 110960243
4-benzyl-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959550
ethyl 4-[N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164506
4-benzyl-N'-methyl-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 110959518
4-(2-methoxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133328
2-[3-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110959423
N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961031
4-benzyl-N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959756
4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185389
4-benzyl-N-(2-ethoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110960562

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide (CID 110959763) is 4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide is CCOc1c(OC)cc(CN/C(=N/C)N2CCN(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of 4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is DMVNWADUXAWSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-5-31-23-21(29-3)15-20(16-22(23)30-4)17-26-24(25-2)28-13-11-27(12-14-28)18-19-9-7-6-8-10-19/h6-10,15-16H,5,11-14,17-18H2,1-4H3,(H,25,26).
What are the key properties of 4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 426.56 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 110959763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).