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

C20H31IN4OS — CID 111717163

IUPAC1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1csc(-c2ccccc2)n1)C(C)C.I
InChIInChI=1S/C20H30N4OS.HI/c1-5-25-18(15(2)3)11-12-22-20(21-4)23-13-17-14-26-19(24-17)16-9-7-6-8-10-16;/h6-10,14-15,18H,5,11-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyAVZFOWKTXRLQDB-UHFFFAOYSA-N
MW502.47 g/mol
LogP4.54
Rot. Bonds9

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

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111717163) has the molecular formula C20H31IN4OS and a molecular weight of 502.47 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111717163
Molecular FormulaC20H31IN4OS
Molecular Weight502.47 g/mol
Exact Mass502.13
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1csc(-c2ccccc2)n1)C(C)C.I
InChIInChI=1S/C20H30N4OS.HI/c1-5-25-18(15(2)3)11-12-22-20(21-4)23-13-17-14-26-19(24-17)16-9-7-6-8-10-16;/h6-10,14-15,18H,5,11-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyAVZFOWKTXRLQDB-UHFFFAOYSA-N
XLogP4.54
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 54.54
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-(4-methylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111942818
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111881038
2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111346102
2-methyl-1-(2-phenylpropyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111343386
2-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473604
1-[(4-chlorophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717527
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
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111213857
1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111716934
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111718715
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111718709

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 111717163) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCOC(CCN/C(=N\C)NCc1csc(-c2ccccc2)n1)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is AVZFOWKTXRLQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS.HI/c1-5-25-18(15(2)3)11-12-22-20(21-4)23-13-17-14-26-19(24-17)16-9-7-6-8-10-16;/h6-10,14-15,18H,5,11-13H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 502.47 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111717163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).