4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide

C22H31ClN8 — CID 111186935

IUPAC4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCN1CCN(c2ncccn2)CC1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H31ClN8/c1-24-21(30-16-14-29(15-17-30)20-5-2-4-19(23)18-20)27-8-9-28-10-12-31(13-11-28)22-25-6-3-7-26-22/h2-7,18H,8-17H2,1H3,(H,24,27)
InChIKeyXENQICBAGUUQTH-UHFFFAOYSA-N
MW443.00 g/mol
LogP1.65
Rot. Bonds5

About 4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide

4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 111186935) has the molecular formula C22H31ClN8 and a molecular weight of 443.00 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide
PubChem CID111186935
Molecular FormulaC22H31ClN8
Molecular Weight443.00 g/mol
Exact Mass442.24
IUPAC Name4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCN1CCN(c2ncccn2)CC1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H31ClN8/c1-24-21(30-16-14-29(15-17-30)20-5-2-4-19(23)18-20)27-8-9-28-10-12-31(13-11-28)22-25-6-3-7-26-22/h2-7,18H,8-17H2,1H3,(H,24,27)
InChIKeyXENQICBAGUUQTH-UHFFFAOYSA-N
XLogP1.65
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.00
LogP ≤ 51.65
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

4-(3-chlorophenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111186629
4-(3-chlorophenyl)-N'-methyl-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 111186688
4-(3-chlorophenyl)-N-(2-imidazol-1-ylethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186600
N-[2-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111186890
4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111186563
methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
CID 111186673
4-(3-chlorophenyl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111186447
4-(3-chlorophenyl)-N'-methyl-N-(2-pyridin-3-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111186842
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206858
4-(3-chlorophenyl)-N-(5-methoxypentyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186560
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234109
N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205742

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide (CID 111186935) is 4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide is C/N=C(\NCCN1CCN(c2ncccn2)CC1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is XENQICBAGUUQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN8/c1-24-21(30-16-14-29(15-17-30)20-5-2-4-19(23)18-20)27-8-9-28-10-12-31(13-11-28)22-25-6-3-7-26-22/h2-7,18H,8-17H2,1H3,(H,24,27).
What are the key properties of 4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide?
4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 443.00 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111186935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).