2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C20H30IN5S — CID 111910994

IUPAC2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C(C)C)n1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C20H29N5S.HI/c1-15(2)19-23-17(14-26-19)9-11-22-20(21-3)24-16-10-12-25(13-16)18-7-5-4-6-8-18;/h4-8,14-16H,9-13H2,1-3H3,(H2,21,22,24);1H
InChIKeyUQPIQPLCUWMIGE-UHFFFAOYSA-N
MW499.47 g/mol
LogP3.87
Rot. Bonds6

About 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111910994) has the molecular formula C20H30IN5S and a molecular weight of 499.47 g/mol. Its IUPAC name is 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111910994
Molecular FormulaC20H30IN5S
Molecular Weight499.47 g/mol
Exact Mass499.13
IUPAC Name2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C(C)C)n1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C20H29N5S.HI/c1-15(2)19-23-17(14-26-19)9-11-22-20(21-3)24-16-10-12-25(13-16)18-7-5-4-6-8-18;/h4-8,14-16H,9-13H2,1-3H3,(H2,21,22,24);1H
InChIKeyUQPIQPLCUWMIGE-UHFFFAOYSA-N
XLogP3.87
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111923639
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910982
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111910283
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109462838
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910522
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909705
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111934064
2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 119149785
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111934065
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111908949
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909979

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111910994) is 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1csc(C(C)C)n1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is UQPIQPLCUWMIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S.HI/c1-15(2)19-23-17(14-26-19)9-11-22-20(21-3)24-16-10-12-25(13-16)18-7-5-4-6-8-18;/h4-8,14-16H,9-13H2,1-3H3,(H2,21,22,24);1H.
What are the key properties of 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 499.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111910994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).