1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C21H25IN4OS — CID 111881038

IUPAC1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCc1csc(-c2ccccc2)n1.I
InChIInChI=1S/C21H24N4OS.HI/c1-3-26-19-12-8-7-11-17(19)13-23-21(22-2)24-14-18-15-27-20(25-18)16-9-5-4-6-10-16;/h4-12,15H,3,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyKSNYCMXVZUQXQO-UHFFFAOYSA-N
MW508.43 g/mol
LogP4.69
Rot. Bonds7

About 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111881038) has the molecular formula C21H25IN4OS and a molecular weight of 508.43 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111881038
Molecular FormulaC21H25IN4OS
Molecular Weight508.43 g/mol
Exact Mass508.08
IUPAC Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCc1csc(-c2ccccc2)n1.I
InChIInChI=1S/C21H24N4OS.HI/c1-3-26-19-12-8-7-11-17(19)13-23-21(22-2)24-14-18-15-27-20(25-18)16-9-5-4-6-10-16;/h4-12,15H,3,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyKSNYCMXVZUQXQO-UHFFFAOYSA-N
XLogP4.69
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 54.69
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-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111346102
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111717163
2-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473604
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111182045
2-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258338
2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111942818
1-[(2-ethoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181265
2-methyl-1-(2-phenylpropyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111343386
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111577424
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111880364
1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265189

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 111881038) is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCOc1ccccc1CN/C(=N/C)NCc1csc(-c2ccccc2)n1.I.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is KSNYCMXVZUQXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS.HI/c1-3-26-19-12-8-7-11-17(19)13-23-21(22-2)24-14-18-15-27-20(25-18)16-9-5-4-6-10-16;/h4-12,15H,3,13-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 508.43 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111881038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).