methyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide

C18H28ClIN4O2 — CID 111186660

IUPACmethyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C18H27ClN4O2.HI/c1-20-18(21-9-4-3-8-17(24)25-2)23-12-10-22(11-13-23)16-7-5-6-15(19)14-16;/h5-7,14H,3-4,8-13H2,1-2H3,(H,20,21);1H
InChIKeyKJRKXGGPISMUGF-UHFFFAOYSA-N
MW494.81 g/mol
LogP3.00
Rot. Bonds6

About methyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide

methyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide (PubChem CID 111186660) has the molecular formula C18H28ClIN4O2 and a molecular weight of 494.81 g/mol. Its IUPAC name is methyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
PubChem CID111186660
Molecular FormulaC18H28ClIN4O2
Molecular Weight494.81 g/mol
Exact Mass494.09
IUPAC Namemethyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C18H27ClN4O2.HI/c1-20-18(21-9-4-3-8-17(24)25-2)23-12-10-22(11-13-23)16-7-5-6-15(19)14-16;/h5-7,14H,3-4,8-13H2,1-2H3,(H,20,21);1H
InChIKeyKJRKXGGPISMUGF-UHFFFAOYSA-N
XLogP3.00
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.81
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
CID 111186673
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
4-(3-chlorophenyl)-N'-methyl-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 111186688
N-[2-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111186890
methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111205803
methyl 5-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 110959728
methyl 7-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111219674
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
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 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide (CID 111186660) is methyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide is C/N=C(\NCCCCC(=O)OC)N1CCN(c2cccc(Cl)c2)CC1.I.
What is the InChIKey of methyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide?
The InChIKey is KJRKXGGPISMUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2.HI/c1-20-18(21-9-4-3-8-17(24)25-2)23-12-10-22(11-13-23)16-7-5-6-15(19)14-16;/h5-7,14H,3-4,8-13H2,1-2H3,(H,20,21);1H.
What are the key properties of methyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide?
methyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 494.81 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111186660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).