1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C21H32IN5S — CID 111522531

IUPAC1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC(c1ccc(C)cc1)N1CCCC1.I
InChIInChI=1S/C21H31N5S.HI/c1-4-22-21(25-15-20-23-13-17(3)27-20)24-14-19(26-11-5-6-12-26)18-9-7-16(2)8-10-18;/h7-10,13,19H,4-6,11-12,14-15H2,1-3H3,(H2,22,24,25);1H
InChIKeyINNHBNNNNSXWHV-UHFFFAOYSA-N
MW513.49 g/mol
LogP4.27
Rot. Bonds7

About 1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111522531) has the molecular formula C21H32IN5S and a molecular weight of 513.49 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111522531
Molecular FormulaC21H32IN5S
Molecular Weight513.49 g/mol
Exact Mass513.14
IUPAC Name1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC(c1ccc(C)cc1)N1CCCC1.I
InChIInChI=1S/C21H31N5S.HI/c1-4-22-21(25-15-20-23-13-17(3)27-20)24-14-19(26-11-5-6-12-26)18-9-7-16(2)8-10-18;/h7-10,13,19H,4-6,11-12,14-15H2,1-3H3,(H2,22,24,25);1H
InChIKeyINNHBNNNNSXWHV-UHFFFAOYSA-N
XLogP4.27
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 54.27
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

1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111522294
1-ethyl-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522196
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111515865
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111795906
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110937620
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111535273
2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522415
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111532441
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523549
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111796364
1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111509892
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111794513

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111522531) is 1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NCC(c1ccc(C)cc1)N1CCCC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is INNHBNNNNSXWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S.HI/c1-4-22-21(25-15-20-23-13-17(3)27-20)24-14-19(26-11-5-6-12-26)18-9-7-16(2)8-10-18;/h7-10,13,19H,4-6,11-12,14-15H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 513.49 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111522531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).