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

C22H34IN5OS — CID 111759904

IUPAC1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(Cc2csc(C)n2)CC1)NCCOc1ccccc1.I
InChIInChI=1S/C22H33N5OS.HI/c1-3-23-22(24-11-14-28-21-7-5-4-6-8-21)25-15-19-9-12-27(13-10-19)16-20-17-29-18(2)26-20;/h4-8,17,19H,3,9-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyPIDIIINGWRJJGT-UHFFFAOYSA-N
MW543.52 g/mol
LogP3.92
Rot. Bonds9

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

1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111759904) has the molecular formula C22H34IN5OS and a molecular weight of 543.52 g/mol. Its IUPAC name is 1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111759904
Molecular FormulaC22H34IN5OS
Molecular Weight543.52 g/mol
Exact Mass543.15
IUPAC Name1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(Cc2csc(C)n2)CC1)NCCOc1ccccc1.I
InChIInChI=1S/C22H33N5OS.HI/c1-3-23-22(24-11-14-28-21-7-5-4-6-8-21)25-15-19-9-12-27(13-10-19)16-20-17-29-18(2)26-20;/h4-8,17,19H,3,9-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyPIDIIINGWRJJGT-UHFFFAOYSA-N
XLogP3.92
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111006774
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111768989
1-ethyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)guanidine
CID 111758516
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111789725
1-ethyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111761528
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005962
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005487
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004968
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111759897
2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111117688
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111765635
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932441

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111759904) is 1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCN(Cc2csc(C)n2)CC1)NCCOc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is PIDIIINGWRJJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS.HI/c1-3-23-22(24-11-14-28-21-7-5-4-6-8-21)25-15-19-9-12-27(13-10-19)16-20-17-29-18(2)26-20;/h4-8,17,19H,3,9-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 543.52 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111759904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).