methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate

C16H23ClN4O2 — CID 111186673

IUPACmethyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H23ClN4O2/c1-18-16(19-7-6-15(22)23-2)21-10-8-20(9-11-21)14-5-3-4-13(17)12-14/h3-5,12H,6-11H2,1-2H3,(H,18,19)
InChIKeyRAQQMXZNFHVVLK-UHFFFAOYSA-N
MW338.84 g/mol
LogP1.60
Rot. Bonds4

About methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate

methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate (PubChem CID 111186673) has the molecular formula C16H23ClN4O2 and a molecular weight of 338.84 g/mol. Its IUPAC name is methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
PubChem CID111186673
Molecular FormulaC16H23ClN4O2
Molecular Weight338.84 g/mol
Exact Mass338.15
IUPAC Namemethyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H23ClN4O2/c1-18-16(19-7-6-15(22)23-2)21-10-8-20(9-11-21)14-5-3-4-13(17)12-14/h3-5,12H,6-11H2,1-2H3,(H,18,19)
InChIKeyRAQQMXZNFHVVLK-UHFFFAOYSA-N
XLogP1.60
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 51.60
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

methyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 111186660
4-(3-chlorophenyl)-N'-methyl-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 111186688
4-(3-chlorophenyl)-N-(5-methoxypentyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186560
4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111187040
N-[2-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111186890
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-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111186629
methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
CID 111133525
4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide
CID 111186935
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
4-(3-chlorophenyl)-N-(2-imidazol-1-ylethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186600

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate (CID 111186673) is methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate?
The InChIKey is RAQQMXZNFHVVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O2/c1-18-16(19-7-6-15(22)23-2)21-10-8-20(9-11-21)14-5-3-4-13(17)12-14/h3-5,12H,6-11H2,1-2H3,(H,18,19).
What are the key properties of methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate?
methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate has a molecular weight of 338.84 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate is sourced from PubChem (CID 111186673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).