4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide

C23H28N6 — CID 110960531

IUPAC4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1-n1ccnc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28N6/c1-24-23(26-17-21-9-5-6-10-22(21)29-12-11-25-19-29)28-15-13-27(14-16-28)18-20-7-3-2-4-8-20/h2-12,19H,13-18H2,1H3,(H,24,26)
InChIKeySXZCPSBLEWIYRR-UHFFFAOYSA-N
MW388.52 g/mol
LogP2.77
Rot. Bonds5

About 4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide

4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 110960531) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is 4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID110960531
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1-n1ccnc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28N6/c1-24-23(26-17-21-9-5-6-10-22(21)29-12-11-25-19-29)28-15-13-27(14-16-28)18-20-7-3-2-4-8-20/h2-12,19H,13-18H2,1H3,(H,24,26)
InChIKeySXZCPSBLEWIYRR-UHFFFAOYSA-N
XLogP2.77
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111303459
N-[(2-imidazol-1-ylphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739044
1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954851
N-[(2-imidazol-1-ylphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144335
N-[(2-imidazol-1-ylphenyl)methyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 30390230
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119114539
1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111176161
4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 110960243
4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide
CID 109400703
ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110995019
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359195
1-[3-(azepan-1-yl)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111325304

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide (CID 110960531) is 4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide is C/N=C(/NCc1ccccc1-n1ccnc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is SXZCPSBLEWIYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6/c1-24-23(26-17-21-9-5-6-10-22(21)29-12-11-25-19-29)28-15-13-27(14-16-28)18-20-7-3-2-4-8-20/h2-12,19H,13-18H2,1H3,(H,24,26).
What are the key properties of 4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 388.52 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 110960531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).