4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C18H30ClIN4O2 — CID 111187040

IUPAC4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCOCCOC)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C18H29ClN4O2.HI/c1-20-18(21-7-4-12-25-14-13-24-2)23-10-8-22(9-11-23)17-6-3-5-16(19)15-17;/h3,5-6,15H,4,7-14H2,1-2H3,(H,20,21);1H
InChIKeyLRXKYIIJTWDAQU-UHFFFAOYSA-N
MW496.82 g/mol
LogP2.71
Rot. Bonds8

About 4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111187040) has the molecular formula C18H30ClIN4O2 and a molecular weight of 496.82 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111187040
Molecular FormulaC18H30ClIN4O2
Molecular Weight496.82 g/mol
Exact Mass496.11
IUPAC Name4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCOCCOC)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C18H29ClN4O2.HI/c1-20-18(21-7-4-12-25-14-13-24-2)23-10-8-22(9-11-23)17-6-3-5-16(19)15-17;/h3,5-6,15H,4,7-14H2,1-2H3,(H,20,21);1H
InChIKeyLRXKYIIJTWDAQU-UHFFFAOYSA-N
XLogP2.71
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.82
LogP ≤ 52.71
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

4-(3-chlorophenyl)-N-(5-methoxypentyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186560
methyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 111186660
methyl 3-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
CID 111186673
4-(3-chlorophenyl)-N'-methyl-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 111186688
4-(2-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177522
4-(3-chlorophenyl)-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111186614
N-(3-butoxypropyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290269
N-[2-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111186890
N-[4-(2-methoxyethoxy)butyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242357
N-(5-methoxypentyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290233
4-(2,5-difluorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450974
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 109463324

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111187040) is 4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCOCCOC)N1CCN(c2cccc(Cl)c2)CC1.I.
What is the InChIKey of 4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is LRXKYIIJTWDAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O2.HI/c1-20-18(21-7-4-12-25-14-13-24-2)23-10-8-22(9-11-23)17-6-3-5-16(19)15-17;/h3,5-6,15H,4,7-14H2,1-2H3,(H,20,21);1H.
What are the key properties of 4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 496.82 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111187040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).