4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide

C21H35ClN6 — CID 111186741

IUPAC4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCN1CCN(C(C)CN/C(=N\C)N2CCN(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C21H35ClN6/c1-4-25-8-10-26(11-9-25)18(2)17-24-21(23-3)28-14-12-27(13-15-28)20-7-5-6-19(22)16-20/h5-7,16,18H,4,8-15,17H2,1-3H3,(H,23,24)
InChIKeyDINUSJYESARVLE-UHFFFAOYSA-N
MW407.01 g/mol
LogP2.06
Rot. Bonds5

About 4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide

4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 111186741) has the molecular formula C21H35ClN6 and a molecular weight of 407.01 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID111186741
Molecular FormulaC21H35ClN6
Molecular Weight407.01 g/mol
Exact Mass406.26
IUPAC Name4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCN1CCN(C(C)CN/C(=N\C)N2CCN(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C21H35ClN6/c1-4-25-8-10-26(11-9-25)18(2)17-24-21(23-3)28-14-12-27(13-15-28)20-7-5-6-19(22)16-20/h5-7,16,18H,4,8-15,17H2,1-3H3,(H,23,24)
InChIKeyDINUSJYESARVLE-UHFFFAOYSA-N
XLogP2.06
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.01
LogP ≤ 52.06
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-(3-chlorophenyl)-N'-methyl-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 111186688
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpropan-1-amine
CID 55069987
N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961993
1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111358067
4-(3-chlorophenyl)-N-[2-[ethyl(methyl)amino]ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111186447
4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111186563
4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide
CID 111186935
N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218580
methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
CID 111186673
4-(3-chlorophenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111186629
N-[2-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111186890
3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017492

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide (CID 111186741) is 4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide is CCN1CCN(C(C)CN/C(=N\C)N2CCN(c3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is DINUSJYESARVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClN6/c1-4-25-8-10-26(11-9-25)18(2)17-24-21(23-3)28-14-12-27(13-15-28)20-7-5-6-19(22)16-20/h5-7,16,18H,4,8-15,17H2,1-3H3,(H,23,24).
What are the key properties of 4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide?
4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 407.01 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111186741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).