2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

C23H33IN6OS — CID 111676657

IUPAC2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C23H32N6OS.HI/c1-19(31-20-8-4-3-5-9-20)18-27-23(24-2)26-13-11-22(30)29-16-14-28(15-17-29)21-10-6-7-12-25-21;/h3-10,12,19H,11,13-18H2,1-2H3,(H2,24,26,27);1H
InChIKeyJXWMECMHLOWLHH-UHFFFAOYSA-N
MW568.53 g/mol
LogP3.08
Rot. Bonds8

About 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111676657) has the molecular formula C23H33IN6OS and a molecular weight of 568.53 g/mol. Its IUPAC name is 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111676657
Molecular FormulaC23H33IN6OS
Molecular Weight568.53 g/mol
Exact Mass568.15
IUPAC Name2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C23H32N6OS.HI/c1-19(31-20-8-4-3-5-9-20)18-27-23(24-2)26-13-11-22(30)29-16-14-28(15-17-29)21-10-6-7-12-25-21;/h3-10,12,19H,11,13-18H2,1-2H3,(H2,24,26,27);1H
InChIKeyJXWMECMHLOWLHH-UHFFFAOYSA-N
XLogP3.08
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111686247
1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111127882
2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172236
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111233384
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325503
2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111179658
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111182746
2-methyl-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]butanamide
CID 51100747
2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421143
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111496099
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111845287
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111624911

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (CID 111676657) is 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is C/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCC(C)Sc1ccccc1.I.
What is the InChIKey of 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is JXWMECMHLOWLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6OS.HI/c1-19(31-20-8-4-3-5-9-20)18-27-23(24-2)26-13-11-22(30)29-16-14-28(15-17-29)21-10-6-7-12-25-21;/h3-10,12,19H,11,13-18H2,1-2H3,(H2,24,26,27);1H.
What are the key properties of 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 568.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111676657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).