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

C21H31ClIN5S — CID 111933200

IUPAC2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2cc(Cl)ccc2C)C1)NCCc1csc(C)n1.I
InChIInChI=1S/C21H30ClN5S.HI/c1-4-23-21(24-9-7-19-14-28-16(3)26-19)25-12-17-8-10-27(13-17)20-11-18(22)6-5-15(20)2;/h5-6,11,14,17H,4,7-10,12-13H2,1-3H3,(H2,23,24,25);1H
InChIKeyUQOXAPOMSLDFMV-UHFFFAOYSA-N
MW547.94 g/mol
LogP4.66
Rot. Bonds7

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

2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111933200) has the molecular formula C21H31ClIN5S and a molecular weight of 547.94 g/mol. Its IUPAC name is 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111933200
Molecular FormulaC21H31ClIN5S
Molecular Weight547.94 g/mol
Exact Mass547.10
IUPAC Name2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2cc(Cl)ccc2C)C1)NCCc1csc(C)n1.I
InChIInChI=1S/C21H30ClN5S.HI/c1-4-23-21(24-9-7-19-14-28-16(3)26-19)25-12-17-8-10-27(13-17)20-11-18(22)6-5-15(20)2;/h5-6,11,14,17H,4,7-10,12-13H2,1-3H3,(H2,23,24,25);1H
InChIKeyUQOXAPOMSLDFMV-UHFFFAOYSA-N
XLogP4.66
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.94
LogP ≤ 54.66
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-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932441
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941319
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934778
1-ethyl-2-[(4-methylmorpholin-2-yl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934549
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147212
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131669
1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932335
4-acetyl-N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963322
2-[[[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364710
N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207990
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934509
methyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255154

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111933200) is 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(c2cc(Cl)ccc2C)C1)NCCc1csc(C)n1.I.
What is the InChIKey of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is UQOXAPOMSLDFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5S.HI/c1-4-23-21(24-9-7-19-14-28-16(3)26-19)25-12-17-8-10-27(13-17)20-11-18(22)6-5-15(20)2;/h5-6,11,14,17H,4,7-10,12-13H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 547.94 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111933200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).