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

C21H26IN5OS — CID 111933302

IUPAC2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C)n1)NCc1ccnc(OCc2ccccc2)c1.I
InChIInChI=1S/C21H25N5OS.HI/c1-16-26-19(15-28-16)9-11-24-21(22-2)25-13-18-8-10-23-20(12-18)27-14-17-6-4-3-5-7-17;/h3-8,10,12,15H,9,11,13-14H2,1-2H3,(H2,22,24,25);1H
InChIKeyGKBCXTCTTVKSHB-UHFFFAOYSA-N
MW523.44 g/mol
LogP3.95
Rot. Bonds8

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

2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111933302) has the molecular formula C21H26IN5OS and a molecular weight of 523.44 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111933302
Molecular FormulaC21H26IN5OS
Molecular Weight523.44 g/mol
Exact Mass523.09
IUPAC Name2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C)n1)NCc1ccnc(OCc2ccccc2)c1.I
InChIInChI=1S/C21H25N5OS.HI/c1-16-26-19(15-28-16)9-11-24-21(22-2)25-13-18-8-10-23-20(12-18)27-14-17-6-4-3-5-7-17;/h3-8,10,12,15H,9,11,13-14H2,1-2H3,(H2,22,24,25);1H
InChIKeyGKBCXTCTTVKSHB-UHFFFAOYSA-N
XLogP3.95
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.44
LogP ≤ 53.95
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-methyl-1,3-thiazol-4-yl)ethyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111932927
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932969
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111129252
1-butyl-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111150670
2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940011
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111627151
2-methyl-1-(2-phenoxyethyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111004601
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111129253
2-methyl-1-[[3-(2-methylpropoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934474
1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932762
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111233262
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111933639

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111933302) is 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1csc(C)n1)NCc1ccnc(OCc2ccccc2)c1.I.
What is the InChIKey of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is GKBCXTCTTVKSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS.HI/c1-16-26-19(15-28-16)9-11-24-21(22-2)25-13-18-8-10-23-20(12-18)27-14-17-6-4-3-5-7-17;/h3-8,10,12,15H,9,11,13-14H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 523.44 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111933302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).