1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C19H34IN5OS — CID 111344114

IUPAC1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCN(c2ccc(OC)cc2)CC1)NCCSC.I
InChIInChI=1S/C19H33N5OS.HI/c1-20-19(22-10-16-26-3)21-9-4-11-23-12-14-24(15-13-23)17-5-7-18(25-2)8-6-17;/h5-8H,4,9-16H2,1-3H3,(H2,20,21,22);1H
InChIKeyWMNQVMCXRZYWFJ-UHFFFAOYSA-N
MW507.49 g/mol
LogP2.35
Rot. Bonds9

About 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111344114) has the molecular formula C19H34IN5OS and a molecular weight of 507.49 g/mol. Its IUPAC name is 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111344114
Molecular FormulaC19H34IN5OS
Molecular Weight507.49 g/mol
Exact Mass507.15
IUPAC Name1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCN(c2ccc(OC)cc2)CC1)NCCSC.I
InChIInChI=1S/C19H33N5OS.HI/c1-20-19(22-10-16-26-3)21-9-4-11-23-12-14-24(15-13-23)17-5-7-18(25-2)8-6-17;/h5-8H,4,9-16H2,1-3H3,(H2,20,21,22);1H
InChIKeyWMNQVMCXRZYWFJ-UHFFFAOYSA-N
XLogP2.35
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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

1-butyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine
CID 111151872
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976271
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110979091
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954906
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343710
1-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide
CID 111902616
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407733
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210034
1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179920
1-(2-methoxyethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 110939950
N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N-methyloxamide
CID 42390380
1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(3-methoxypropyl)guanidine
CID 110976273

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111344114) is 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is C/N=C(/NCCCN1CCN(c2ccc(OC)cc2)CC1)NCCSC.I.
What is the InChIKey of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is WMNQVMCXRZYWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5OS.HI/c1-20-19(22-10-16-26-3)21-9-4-11-23-12-14-24(15-13-23)17-5-7-18(25-2)8-6-17;/h5-8H,4,9-16H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 507.49 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111344114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).